Natural Product: NPC290971

Natural Product IDNPC290971
Common Name
?
The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.
 Dichlorvos
IUPAC Name 2,2-dichloroethenyl dimethyl phosphate
Synonyms Atgard; DDVP; Dichlorvos; Equigard; Equigel; SD-1750; TASK Tabs
Synthetic Gene Cluster n.a.
ChEMBL Identifier CHEMBL167911
PubChem CID 3039
Chemical Classification
  • CHEMONTID:0000000 [Organic compounds]
    • [CHEMONTID:0000264] Organic acids and derivatives
      • [CHEMONTID:0000402] Organic phosphoric acids and derivatives
        • [CHEMONTID:0000408] Phosphate esters
          • [CHEMONTID:0003457] Alkyl phosphates
            • [CHEMONTID:0003459] Dialkyl phosphates

The Chemical Classification was calculated by Classyfire, a software for chemical taxonomy calculation. Reference: DOI:10.1186/s13321-016-0174-y.

  Chemical Representations

Standard InCHIKey OEBRKCOSUFCWJD-UHFFFAOYSA-N
Standard InCHI InChI=1S/C4H7Cl2O4P/c1-8-11(7,9-2)10-3-4(5)6/h3H,1-2H3
SMILES COP(=O)(OC)OC=C(Cl)Cl

  Calculated Properties

Physi-Chem Properties

Molecular Weight:   219.95 Volume:   160.514
?
Van der Waals volume.
Dense:   1.37 LogP:   1.623
?
The logarithm of the n-octanol/water distribution coefficients.
logD7.4:   1.336
?
The logarithm of the n-octanol/water distribution coefficient at pH=7.4.
 LogS:   -1.585
?
The logarithm of aqueous solubility value.
Rotatable Bonds:   4.0 Rigid Bonds:   2.0
TPSA:   44.76
?
Topological Polar Surface Area.
 H-Bond Acceptor:   4.0
H-Bond Donor:   0.0 Rings:   0.0
Heavy Atoms:   7.0

MedChem Properties

QED Drug-Likeness Score:   0.54 GASA:   0.0
?
GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:   3.715 Fsp3:   0.5
MCE-18:   0.0
?
MCE-18 stands for medicinal chemistry evolution.MCE-18≥45 is considered a suitable value.
 Lipinski Rule-of-5:   Rejected
Pfizer Rule:   Rejected GSK Rule:   Rejected
Golden Triangle Rule:   Rejected BMS Rule:   0
Chelating Alert:   0 PAINS Alert:   0
Colloidal aggregators:   0.005 Fluc inhibitor:   0.001
?
The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:   0.015
?
The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1
 Green fluorescence:   0.0
?
The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:   0.998 Promiscuous compounds:   0.006

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:   -4.777 MDCK Permeability:   -4.666
Pgp-inhibitor:   0.021 Pgp-substrate:   0.0
PAMPA:   0.573
?
The experimental data for Peff was logarithmically transformed (logPeff). Molecules with log Peff values below 2.0 were classified as low-permeability (Category 0), while those with log Peff values exceeding 2.5 were classified as high-permeability (Category 1).
 Human Intestinal Absorption (HIA):   0.0
20% Bioavailability (F20%):   0.0 30% Bioavailability (F30%):   0.002
50% Bioavailability (F50%):   0.336

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):   0.897 MRP1:   0.844
Plasma Protein Binding (PPB):   77.263% Volume Distribution (VD):   -0.188
Fu: 19.693%
?
The fraction unbound in plasms.
 OATP1B1 inhibitor:   0.987
OATP1B3 inhibitor:   0.986 BCRP inhibitor:   0.099
BSEP inhibitor:   0.983

ADMET: Metabolism

CYP1A2-inhibitor:   0.008 CYP1A2-substrate:   0.932
CYP2C19-inhibitor:   0.348 CYP2C19-substrate:   0.104
CYP2C9-inhibitor:   0.783 CYP2C9-substrate:   0.061
CYP2D6-inhibitor:   0.961 CYP2D6-substrate:   0.017
CYP3A4-inhibitor:   0.0 CYP3A4-substrate:   0.999
CYP2B6-substrate:   0.644 CYP2C8-inhibitor:   0.035
HLM stability:   0.038
?
Human liver microsomal (HLM) stability. Category 0: stable+ (HLM > 30 min); Category 1: unstable- (HLM ≤ 30 min). The output value is the probability of human liver microsomal instability, where a value closer to 1 indicates a higher likelihood of instability.

ADMET: Excretion

Clearance (CL):  7.494 Half-life (T1/2):  1.815

ADMET: Toxicity

hERG Blockers:  0.006 hERG Blockers (10um):  0.232
Human Hepatotoxicity (H-HT):  0.431 Drug-induced Liver Injury (DILI):  0.96
AMES Toxicity:  0.961 Rat Oral Acute Toxicity:  0.991
Maximum Recommended Daily Dose:  0.983 Skin Sensitization:  0.998
Carcinogencity:  0.93 Eye Corrosion:  0.994
Eye Irritation:  0.999 Respiratory Toxicity:  1.0
Drug-induced Neurotoxicity:  0.759 Ototoxicity:  0.017
Hematotoxicity:  0.565 Drug-induced Nephrotoxicity:  0.781
Genotoxicity:  1.0 RPMI-8226 Immunitoxicity:  0.018
A549 Cytotoxicity:  0.309 Hek293 Cytotoxicity:  0.11
BCF:   1.2
?
Bioconcentration factors are used for considering secondary poisoning potential and assessing risks to human health via the food chain. The unit is -log10[(mg/L)/(1000*MW)].
 IGC50:   3.299
?
48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:   9.879
?
48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].
 LC50FM:   4.711
?
96 hour fathead minnow LC50. The unit of LC50FM is -log10[(mg/L)/(1000*MW)].

  Species Source

Organism ID Organism Name Taxonomy Level Family SuperKingdom Isolation Part Collection Location Collection Time Reference
NPO5241 Myristica fragrans Species Myristicaceae Eukaryota seeds n.a. n.a. PMID[17998162]
NPO5241 Myristica fragrans Species Myristicaceae Eukaryota n.a. n.a. n.a. PMID[1955885]
NPO5241 Myristica fragrans Species Myristicaceae Eukaryota n.a. fruit n.a. PMID[20879744]
NPO5241 Myristica fragrans Species Myristicaceae Eukaryota n.a. n.a. n.a. PMID[27419473]
NPO5241 Myristica fragrans Species Myristicaceae Eukaryota n.a. n.a. n.a. PMID[32515616]
NPO5241 Myristica fragrans Species Myristicaceae Eukaryota n.a. n.a. n.a. PMID[33444950]
NPO5241 Myristica fragrans Species Myristicaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO5241 Myristica fragrans Species Myristicaceae Eukaryota n.a. n.a. Database[FooDB]
NPO5241 Myristica fragrans Species Myristicaceae Eukaryota n.a. n.a. Database[FooDB]
NPO5241 Myristica fragrans Species Myristicaceae Eukaryota Seed n.a. n.a. Database[FooDB]
NPO5241 Myristica fragrans Species Myristicaceae Eukaryota Leaf Essent. Oil n.a. n.a. Database[FooDB]
NPO5241 Myristica fragrans Species Myristicaceae Eukaryota Leaf n.a. n.a. Database[FooDB]
NPO5241 Myristica fragrans Species Myristicaceae Eukaryota Bark n.a. n.a. Database[FooDB]
NPO5241 Myristica fragrans Species Myristicaceae Eukaryota Aril n.a. n.a. Database[FooDB]
NPO5241 Myristica fragrans Species Myristicaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO5241 Myristica fragrans Species Myristicaceae Eukaryota n.a. n.a. Database[Phenol-Explorer]
NPO5241 Myristica fragrans Species Myristicaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO5241 Myristica fragrans Species Myristicaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO5241 Myristica fragrans Species Myristicaceae Eukaryota n.a. n.a. n.a. Database[Title]
NPO5241 Myristica fragrans Species Myristicaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO5241 Myristica fragrans Species Myristicaceae Eukaryota n.a. n.a. n.a. Database[UNPD]

Note for Reference:
In addition to directly collecting NP source organism data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated them from below databases:
☉ UNPD: Universal Natural Products Database [PMID: 23638153].
☉ StreptomeDB: a database of streptomycetes natural products [PMID: 33051671].
☉ TM-MC: a database of medicinal materials and chemical compounds in Northeast Asian traditional medicine [PMID: 26156871].
☉ TCM@Taiwan: a Traditional Chinese Medicine database [PMID: 21253603].
☉ TCMID: a Traditional Chinese Medicine database [PMID: 29106634].
☉ TCMSP: The traditional Chinese medicine systems pharmacology database and analysis platform [PMID: 24735618].
☉ HerDing: a herb recommendation system to treat diseases using genes and chemicals [PMID: 26980517].
☉ MetaboLights: a metabolomics database [PMID: 27010336].
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].



  NP Quantity Composition/Concentration

Organism ID Organism Name Organism Material Preparation Organism Part NP Quantity (Standard) NP Quantity (Minimum) NP Quantity (Maximum) Quantity Unit Reference

Note for Reference:
In addition to directly collecting NP quantitative data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated NP quantitative records for specific NP domains (e.g., NPS from foods or herbs) from domain-specific databases. These databases include:
☉ DUKE: Dr. Duke's Phytochemical and Ethnobotanical Databases.
☉ PHENOL EXPLORER: is the first comprehensive database on polyphenol content in foods [PMID: 24103452], its homepage can be accessed at here.
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].



 Biological Activity

Molecular-level activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT153 Individual protein Androgen Receptor Homo sapiens Potency n.a. 15089 nM PubChem BioAssay data set
NPT152 Individual protein Nuclear factor erythroid 2-related factor 2 Homo sapiens Potency n.a. 23708.3 nM PubChem BioAssay data set
NPT152 Individual protein Nuclear factor erythroid 2-related factor 2 Homo sapiens Potency n.a. 24584.2 nM PubChem BioAssay data set
NPT153 Individual protein Androgen Receptor Homo sapiens Potency n.a. 10682.2 nM PubChem BioAssay data set
NPT162 Individual protein Heat shock protein beta-1 Homo sapiens Potency n.a. 10590.1 nM PubChem BioAssay data set
NPT162 Individual protein Heat shock protein beta-1 Homo sapiens Potency n.a. 4743.6 nM PubChem BioAssay data set
NPT163 Individual protein Nuclear factor NF-kappa-B p105 subunit Homo sapiens Potency n.a. 1564.8 nM PubChem BioAssay data set
NPT163 Individual protein Nuclear factor NF-kappa-B p105 subunit Homo sapiens Potency n.a. 6740 nM PubChem BioAssay data set
NPT163 Individual protein Nuclear factor NF-kappa-B p105 subunit Homo sapiens Potency n.a. 21188.7 nM PubChem BioAssay data set
NPT210 Individual protein Thyroid stimulating hormone receptor Homo sapiens Potency = 3162.3 nM PubChem BioAssay data set
NPT210 Individual protein Thyroid stimulating hormone receptor Homo sapiens Potency = 2511.9 nM PubChem BioAssay data set
NPT109 Individual protein Cytochrome P450 3A4 Homo sapiens Potency = 15848.9 nM PubChem BioAssay data set
NPT153 Individual protein Androgen Receptor Homo sapiens Potency n.a. 39810.7 nM PubChem BioAssay data set
NPT153 Individual protein Androgen Receptor Homo sapiens Potency n.a. 50118.7 nM PubChem BioAssay data set
NPT198 Individual protein Vitamin D receptor Homo sapiens Potency n.a. 19952.6 nM PubChem BioAssay data set
NPT249 Individual protein Glucocorticoid receptor Homo sapiens Potency n.a. 15848.9 nM PubChem BioAssay data set
NPT198 Individual protein Vitamin D receptor Homo sapiens Potency n.a. 25118.9 nM PubChem BioAssay data set
NPT10 Individual protein Geminin Homo sapiens Potency n.a. 11885.6 nM PubChem BioAssay data set
NPT163 Individual protein Nuclear factor NF-kappa-B p105 subunit Homo sapiens Potency n.a. 11220.2 nM PubChem BioAssay data set
NPT163 Individual protein Nuclear factor NF-kappa-B p105 subunit Homo sapiens Potency n.a. 3162.3 nM PubChem BioAssay data set
NPT152 Individual protein Nuclear factor erythroid 2-related factor 2 Homo sapiens Potency n.a. 30637.9 nM PubChem BioAssay data set
NPT152 Individual protein Nuclear factor erythroid 2-related factor 2 Homo sapiens Potency n.a. 37578.0 nM PubChem BioAssay data set
NPT152 Individual protein Nuclear factor erythroid 2-related factor 2 Homo sapiens Potency n.a. 42163.2 nM PubChem BioAssay data set
NPT10 Individual protein Geminin Homo sapiens Potency n.a. 13335.9 nM PubChem BioAssay data set
NPT158 Individual protein Nuclear receptor subfamily 1 group I member 2 Rattus norvegicus Potency n.a. 28183.8 nM PubChem BioAssay data set
NPT102 Individual protein Interleukin-8 Homo sapiens Potency n.a. 21131.7 nM PubChem BioAssay data set
NPT102 Individual protein Interleukin-8 Homo sapiens Potency n.a. 66824.2 nM PubChem BioAssay data set
NPT103 Individual protein Nuclear receptor ROR-gamma Homo sapiens Potency n.a. 47307.9 nM PubChem BioAssay data set
NPT204 Individual protein Acetylcholinesterase Homo sapiens IC50 = 2310.0 nM PMID[26386602]
NPT204 Individual protein Acetylcholinesterase Homo sapiens IC50 = 627.0 nM PMID[26386602]
NPT2803 Individual protein Acetylcholinesterase Anopheles gambiae IC50 = 60.1 nM PMID[26386602]
NPT2803 Individual protein Acetylcholinesterase Anopheles gambiae IC50 = 324.0 nM PMID[26386602]
NPT483 Individual protein Prelamin-A/C Homo sapiens Potency = 1584.9 nM PubChem BioAssay data set
NPT533 Protein-protein interaction Runt-related transcription factor 1/Core-binding factor subunit beta Homo sapiens Potency n.a. 15848.9 nM PubChem BioAssay data set
NPT540 Individual protein Bile acid receptor FXR Homo sapiens Potency n.a. 35481.3 nM PubChem BioAssay data set
NPT540 Individual protein Bile acid receptor FXR Homo sapiens Potency n.a. 31622.8 nM PubChem BioAssay data set
NPT540 Individual protein Bile acid receptor FXR Homo sapiens Potency n.a. 3.2 nM PubChem BioAssay data set
NPT540 Individual protein Bile acid receptor FXR Homo sapiens Potency n.a. 446.7 nM PubChem BioAssay data set
NPT94 Individual protein Aldehyde dehydrogenase 1A1 Homo sapiens Potency = 44668.4 nM PubChem BioAssay data set
NPT99 Individual protein Peroxisome proliferator-activated receptor gamma Homo sapiens Potency n.a. 39810.7 nM PubChem BioAssay data set
NPT99 Individual protein Peroxisome proliferator-activated receptor gamma Homo sapiens Potency n.a. 12589.3 nM PubChem BioAssay data set
NPT99 Individual protein Peroxisome proliferator-activated receptor gamma Homo sapiens Potency n.a. 6309.6 nM PubChem BioAssay data set
NPT99 Individual protein Peroxisome proliferator-activated receptor gamma Homo sapiens Potency n.a. 19952.6 nM PubChem BioAssay data set
NPT99 Individual protein Peroxisome proliferator-activated receptor gamma Homo sapiens Potency n.a. 17782.8 nM PubChem BioAssay data set
NPT914 Individual protein Acetylcholinesterase Bos taurus IC50 = 599000.0 nM DOI[10.1016/0960-894X(95)00562-8]
NPT792 Individual protein Arachidonate 15-lipoxygenase Homo sapiens Potency = 39810.7 nM PubChem BioAssay data set
NPT46 Individual protein Thyroid hormone receptor beta-1 Homo sapiens Potency n.a. 1000.0 nM PubChem BioAssay data set
NPT46 Individual protein Thyroid hormone receptor beta-1 Homo sapiens Potency n.a. 7.9 nM PubChem BioAssay data set
NPT46 Individual protein Thyroid hormone receptor beta-1 Homo sapiens Potency n.a. 707.9 nM PubChem BioAssay data set
NPT445 Individual protein Peripheral myelin protein 22 Rattus norvegicus Potency n.a. 15836.9 nM PubChem BioAssay data set
NPT445 Individual protein Peripheral myelin protein 22 Rattus norvegicus Potency n.a. 20314.8 nM PubChem BioAssay data set
NPT546 Individual protein Retinoid X receptor alpha Homo sapiens Potency n.a. 5623.4 nM PubChem BioAssay data set
NPT546 Individual protein Retinoid X receptor alpha Homo sapiens Potency n.a. 7079.5 nM PubChem BioAssay data set
NPT539 Individual protein Cellular tumor antigen p53 Homo sapiens Potency n.a. 15848.9 nM PubChem BioAssay data set
NPT49 Individual protein DNA-(apurinic or apyrimidinic site) lyase Homo sapiens Potency n.a. 354.8 nM PubChem BioAssay data set

In vitro activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT347 Cell line Lymphoblastoid cells Homo sapiens Potency = 19952.6 nM PubChem BioAssay data set
NPT347 Cell line Lymphoblastoid cells Homo sapiens Potency = 12589.3 nM PubChem BioAssay data set
NPT347 Cell line Lymphoblastoid cells Homo sapiens Potency = 39810.7 nM PubChem BioAssay data set
NPT347 Cell line Lymphoblastoid cells Homo sapiens Potency = 31622.8 nM PubChem BioAssay data set
NPT347 Cell line Lymphoblastoid cells Homo sapiens Potency = 15848.9 nM PubChem BioAssay data set
NPT347 Cell line Lymphoblastoid cells Homo sapiens Potency = 10000.0 nM PubChem BioAssay data set
NPT347 Cell line Lymphoblastoid cells Homo sapiens Potency = 7943.3 nM PubChem BioAssay data set
NPT347 Cell line Lymphoblastoid cells Homo sapiens Potency = 25118.9 nM PubChem BioAssay data set
NPT347 Cell line Lymphoblastoid cells Homo sapiens Potency = 6309.6 nM PubChem BioAssay data set
NPT1769 Organism Mythimna separata Mythimna separata Activity = 100.0 % PMID[17178226]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum Potency n.a. 10691.0 nM PubChem BioAssay data set
NPT1367 Organism Bemisia tabaci Bemisia tabaci RatioLC50 = 1.2 n.a. PMID[21728333]
NPT20555 Organism SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 IC50 > 20000.0 nM DOI[10.6019/CHEMBL4651402]
NPT20555 Organism SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 IC50 > 19952.62 nM DOI[10.6019/CHEMBL4651402]
NPT5733 Organism Cheumatopsyche Cheumatopsyche EC50 = 0.00117 ug.mL-1 DOI[10.1584/jpestics.G08-26]
NPT2720 Organism Nilaparvata lugens Nilaparvata lugens Activity = 100.0 % PMID[17178226]
NPT5734 Organism Daphnia magna Daphnia magna EC50 = 0.0002 ug.mL-1 DOI[10.1584/jpestics.G08-26]
NPT2 Others Unspecified n.a. Potency n.a. 1683.1 nM PubChem BioAssay data set
NPT2 Others Unspecified n.a. Potency n.a. 4730.8 nM PubChem BioAssay data set
NPT2 Others Unspecified n.a. Potency n.a. 7562.4 nM PubChem BioAssay data set
NPT2 Others Unspecified n.a. Potency n.a. 6229.4 nM PubChem BioAssay data set
NPT2 Others Unspecified n.a. Potency n.a. 10682.2 nM PubChem BioAssay data set
NPT2 Others Unspecified n.a. Potency n.a. 11882.3 nM PubChem BioAssay data set
NPT2 Others Unspecified n.a. Potency n.a. 3734.9 nM PubChem BioAssay data set
NPT2 Others Unspecified n.a. Potency n.a. 2.1 nM PubChem BioAssay data set
NPT2 Others Unspecified n.a. Potency n.a. 946.5 nM PubChem BioAssay data set
NPT2 Others Unspecified n.a. Potency n.a. 44100.8 nM PubChem BioAssay data set
NPT2 Others Unspecified n.a. Potency n.a. 33287.2 nM PubChem BioAssay data set
NPT2 Others Unspecified n.a. Potency n.a. 61752.8 nM PubChem BioAssay data set
NPT2 Others Unspecified n.a. Potency n.a. 18884.4 nM PubChem BioAssay data set
NPT2 Others Unspecified n.a. Potency n.a. 11883.2 nM PubChem BioAssay data set
NPT2 Others Unspecified n.a. Potency n.a. 622.9 nM PubChem BioAssay data set
NPT2 Others Unspecified n.a. Potency n.a. 23914.5 nM PubChem BioAssay data set
NPT2 Others Unspecified n.a. Potency n.a. 1508.9 nM PubChem BioAssay data set
NPT2 Others Unspecified n.a. Potency n.a. 9439.2 nM PubChem BioAssay data set
NPT2 Others Unspecified n.a. Potency n.a. 26603.2 nM PubChem BioAssay data set
NPT2 Others Unspecified n.a. Potency n.a. 13333.2 nM PubChem BioAssay data set
NPT2 Others Unspecified n.a. Potency n.a. 69287.7 nM PubChem BioAssay data set
NPT2 Others Unspecified n.a. Potency n.a. 4227.7 nM PubChem BioAssay data set
NPT2 Others Unspecified n.a. Potency n.a. 1242.9 nM PubChem BioAssay data set
NPT2 Others Unspecified n.a. Potency n.a. 43717.6 nM PubChem BioAssay data set
NPT2 Others Unspecified n.a. Potency = 79432.8 nM PubChem BioAssay data set
NPT2 Others Unspecified n.a. Potency = 50118.7 nM PubChem BioAssay data set
NPT2 Others Unspecified n.a. Ratio EC50 = -0.77 n.a. DOI[10.1584/jpestics.G08-26]
NPT2 Others Unspecified n.a. Potency n.a. 25118.9 nM PubChem BioAssay data set
NPT2 Others Unspecified n.a. AC50 n.a. 7943.3 nM PubChem BioAssay data set
NPT2 Others Unspecified n.a. AC50 n.a. 1000.0 nM PubChem BioAssay data set
NPT2 Others Unspecified n.a. AC50 n.a. 631.0 nM PubChem BioAssay data set
NPT2 Others Unspecified n.a. IC50 = 300.0 nM PMID[26386602]
NPT2 Others Unspecified n.a. IC50 = 1650.0 nM PMID[26386602]
NPT2 Others Unspecified n.a. Ratio IC50 = 5.0 n.a. PMID[26386602]

In vivo activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT22872 Organism Anopheles gambiae Anopheles gambiae mortality = 100.0 % PMID[26386602]
NPT22872 Organism Anopheles gambiae Anopheles gambiae mortality = 83.0 % PMID[26386602]
NPT29 Organism Rattus norvegicus Rattus norvegicus ALT = 50.0 U.L-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus ALB = 44000.0 ug.mL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus ALP = 363.0 U.L-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus AST = 81.33 U.L-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus BUN = 146.7 ug.mL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus CO2 = 23000000.0 nM DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus CHLORIDE = 104.0 mEq.L-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus CHOL = 856.7 ug.mL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus CK = 178.0 U.L-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus CREAT = 1.9 ug.mL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus GLUC = 1786.7 ug.mL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus LDH = 95.67 U.L-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus LIPASE = 9.33 U.L-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus PHOS = 135.7 ug.mL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus POTASSIUM = 6.76 mEq.L-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus SODIUM = 146.43 mEq.L-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus BILI = 2.3 ug.mL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus PROT = 63700.0 ug.mL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus URATE = 32.0 ug.mL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus BASO = 0.0 cells.uL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus EOS = 0.0 cells.uL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus LYM = 12487.0 cells.uL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus MONO = 388.0 cells.uL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus NEUTSG = 1291.67 cells.uL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus BASOLE = 0.0 % DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus EOSLE = 0.0 % DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus RBC = 6290000.0 cells.uL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus HCT = 38.27 % DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus HGB = 142700.0 ug.mL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus WBC = 14170.0 cells.uL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus LYMLE = 88.33 % DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus MCH = 22.67 pg DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus MCHC = 373000.0 ug.mL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus MCV = 60.77 fL DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus MONOLE = 2.67 % DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus NEUTLE = 9.0 % DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus RBCNUC = 0.0 /100WBC DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus PLAT = 1299000.0 cells.uL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus ALT = 47.67 U.L-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus ALB = 42000.0 ug.mL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus ALP = 278.0 U.L-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus AST = 83.67 U.L-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus BUN = 183.3 ug.mL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus CO2 = 25670000.0 nM DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus CHLORIDE = 106.67 mEq.L-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus CHOL = 683.3 ug.mL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus CK = 322.33 U.L-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus GLUC = 1443.3 ug.mL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus LDH = 436.33 U.L-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus LIPASE = 8.67 U.L-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus PHOS = 116.0 ug.mL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus POTASSIUM = 6.06 mEq.L-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus SODIUM = 146.23 mEq.L-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus BILI = 2.0 ug.mL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus PROT = 59000.0 ug.mL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus URATE = 10.3 ug.mL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus EOS = 131.0 cells.uL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus LYM = 11771.67 cells.uL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus MONO = 175.0 cells.uL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus NEUTSG = 1055.67 cells.uL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus EOSLE = 1.0 % DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus RBC = 5650000.0 cells.uL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus HCT = 34.67 % DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus HGB = 130000.0 ug.mL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus WBC = 13130.0 cells.uL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus LYMLE = 89.67 % DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus MCH = 22.97 pg DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus MCHC = 375000.0 ug.mL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus MCV = 61.37 fL DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus MONOLE = 1.33 % DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus NEUTLE = 8.0 % DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus PLAT = 1220000.0 cells.uL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus ALT = 49.67 U.L-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus ALB = 40000.0 ug.mL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus ALP = 370.33 U.L-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus AST = 92.0 U.L-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus BUN = 176.7 ug.mL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus CO2 = 27000000.0 nM DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus CHLORIDE = 104.33 mEq.L-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus CHOL = 636.7 ug.mL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus CK = 448.0 U.L-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus CREAT = 2.0 ug.mL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus GLUC = 1410.0 ug.mL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus LDH = 444.33 U.L-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus LIPASE = 8.33 U.L-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus PHOS = 126.7 ug.mL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus POTASSIUM = 6.46 mEq.L-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus SODIUM = 145.9 mEq.L-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus PROT = 57700.0 ug.mL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus URATE = 12.3 ug.mL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus EOS = 43.33 cells.uL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus LYM = 12252.0 cells.uL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus MONO = 527.33 cells.uL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus NEUTSG = 1577.33 cells.uL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus EOSLE = 0.33 % DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus RBC = 5590000.0 cells.uL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus HCT = 34.9 % DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus HGB = 135000.0 ug.mL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus WBC = 14400.0 cells.uL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus LYMLE = 85.0 % DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus MCH = 24.17 pg DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus MCHC = 387000.0 ug.mL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus MCV = 62.53 fL DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus MONOLE = 3.67 % DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus NEUTLE = 11.0 % DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus PLAT = 1225670.0 cells.uL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus ALT = 46.0 U.L-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus ALB = 42300.0 ug.mL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus ALP = 289.33 U.L-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus AST = 91.0 U.L-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus BUN = 193.3 ug.mL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus CO2 = 24670000.0 nM DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus CHLORIDE = 105.33 mEq.L-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus CHOL = 603.3 ug.mL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus CK = 609.33 U.L-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus CREAT = 2.2 ug.mL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus GLUC = 1673.3 ug.mL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus LDH = 458.0 U.L-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus PHOS = 128.0 ug.mL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus POTASSIUM = 5.47 mEq.L-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus SODIUM = 146.93 mEq.L-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus BILI = 1.3 ug.mL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus PROT = 58000.0 ug.mL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus URATE = 13.7 ug.mL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus EOS = 213.33 cells.uL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus LYM = 13980.0 cells.uL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus MONO = 329.33 cells.uL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus NEUTSG = 1944.0 cells.uL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus EOSLE = 1.33 % DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus RBC = 5690000.0 cells.uL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus HCT = 34.17 % DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus HGB = 130300.0 ug.mL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus WBC = 16470.0 cells.uL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus MCH = 22.9 pg DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus MCHC = 381300.0 ug.mL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus MCV = 60.07 fL DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus MONOLE = 2.0 % DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus NEUTLE = 11.67 % DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus PLAT = 1272670.0 cells.uL-1 DOI[10.6019/CHEMBL3885881]





 Experimental ADME

Experiment Model Experiment Tissue ADME Type ADME Relation ADME Value ADME Unit Reference





 Experimental Toxicity

Quantitative toxicity

Experiment Model Experiment Organism Toxicity Type Toxicity Relation Toxicity Value Toxicity Unit Reference
- Bemisia tabaci LC50 = 182.2 ppm PMID[21728333]
- Bemisia tabaci LC50 = 223.9 ppm PMID[21728333]
- Callosobruchus chinensis LC50 = 0.00243 mg/cm2 DOI[10.1584/jpestics.G11-13]
- Callosobruchus chinensis LC50 = 155.0 ug.mL-1 DOI[10.1584/jpestics.G10-40]
- Rhyzopertha dominica LC50 = 0.29 ug.mL-1 DOI[10.1584/jpestics.30.99]
- Rhyzopertha dominica LC50 = 1310.0 nM PMID[12236687]
- Rattus norvegicus LD50 = 57.0 mg/kg ToxVal
- Rattus norvegicus LEL = 4.0 mg/kg-day ToxVal
- Rattus norvegicus NOAEL = 0.0002765 mg/kg-day ToxVal
- Rattus norvegicus LOAEL = 0.002766 mg/kg-day ToxVal
- Rattus norvegicus LEL = 0.0002765 mg/kg-day ToxVal
- Rattus norvegicus LOAEL = 4.0 mg/kg-day ToxVal
- Rattus norvegicus NOAEL = 1.9 mg/kg-day ToxVal
- Rattus norvegicus NEL = 1.9 mg/kg-day ToxVal
- Rattus norvegicus LOAEL = 7.2 mg/kg-day ToxVal
- Rattus norvegicus LEL = 7.2 mg/kg-day ToxVal
- Rattus norvegicus NOAEL = 2.3 mg/kg-day ToxVal
- Rattus norvegicus NEL = 2.3 mg/kg-day ToxVal
- Rattus norvegicus LOAEL = 8.3 mg/kg-day ToxVal
- Rattus norvegicus LEL = 8.3 mg/kg-day ToxVal
- Rattus norvegicus LOAEL = 0.5 mg/kg-day ToxVal
- Rattus norvegicus LEL = 0.5 mg/kg-day ToxVal
- Rattus norvegicus LOAEL = 0.6 mg/kg-day ToxVal
- Rattus norvegicus LEL = 0.6 mg/kg-day ToxVal
- Rattus norvegicus NOAEL = 0.5 mg/kg-day ToxVal
- Rattus norvegicus NEL = 0.5 mg/kg-day ToxVal
- Rattus norvegicus LOAEL = 1.9 mg/kg-day ToxVal
- Rattus norvegicus LEL = 1.9 mg/kg-day ToxVal
- Rattus norvegicus NOAEL >= 21.0 mg/kg-day ToxVal
- Rattus norvegicus NEL >= 21.0 mg/kg-day ToxVal
- Rattus norvegicus LOAEL > 21.0 mg/kg-day ToxVal
- Rattus norvegicus LEL > 21.0 mg/kg-day ToxVal
- Rattus norvegicus NOAEL = 3.0 mg/kg-day ToxVal
- Rattus norvegicus NEL = 3.0 mg/kg-day ToxVal
- Rattus norvegicus LOAEL = 21.0 mg/kg-day ToxVal
- Rattus norvegicus LEL = 21.0 mg/kg-day ToxVal
- Rattus norvegicus NOAEL = 0.1 mg/kg-day ToxVal
- Rattus norvegicus LOAEL = 1.5 mg/kg-day ToxVal
- Rattus norvegicus LEL = 0.1 mg/kg-day ToxVal
- Rattus norvegicus LD50 = 17.0 mg/kg ToxVal
- Rattus norvegicus LOAEL (HEC) = 0.48 mg/m3 ToxVal
- Rattus norvegicus LOAEL (ADJ) = 0.48 mg/m3 ToxVal
- Rattus norvegicus LOAEL = 0.48 mg/m3 ToxVal
- Rattus norvegicus NOAEL (HEC) = 0.05 mg/m3 ToxVal
- Rattus norvegicus NOAEL (ADJ) = 0.05 mg/m3 ToxVal
- Rattus norvegicus NOAEL = 0.05 mg/m3 ToxVal
- Rattus norvegicus NOAEL = 100.0 mg/kg-day ToxVal
- Rattus norvegicus LD50 = 80.0 mg/kg ToxVal
- Rattus norvegicus NOEL = 1.6 mg/kg-day ToxVal
- Rattus norvegicus NOEL = 0.98 mg/kg-day ToxVal
- Rattus norvegicus LOEL = 0.64 mg/kg-day ToxVal
- Rattus norvegicus LOEL = 1.12 mg/kg-day ToxVal
- Rattus norvegicus NOEL = 2.4 mg/kg-day ToxVal
- Rattus norvegicus LOEL = 3.88 mg/kg-day ToxVal
- Rattus norvegicus LOEL = 10.0 mg/kg-day ToxVal
- Rattus norvegicus LOEL = 4.0 mg/kg-day ToxVal
- Rattus norvegicus LOEL = 2.0 mg/kg-day ToxVal
- Rattus norvegicus LOEL = 0.97 mg/kg-day ToxVal
- Rattus norvegicus NOEL = 8.0 mg/kg-day ToxVal
- Rattus norvegicus NOEL = 2.5 mg/kg-day ToxVal
- Rattus norvegicus NOEL = 10.0 mg/kg-day ToxVal
- Rattus norvegicus LOEL = 5.0 mg/kg-day ToxVal
- Rattus norvegicus NOEL = 1.12 mg/kg-day ToxVal
- Rattus norvegicus NOEL = 5.0 mg/kg-day ToxVal
- Rattus norvegicus LOEL = 8.0 mg/kg-day ToxVal
- Rattus norvegicus LOEL = 0.48 mg/kg-day ToxVal
- Rattus norvegicus NOEL = 0.48 mg/kg-day ToxVal
- Rattus norvegicus LOEL = 40.0 mg/kg-day ToxVal
- Rattus norvegicus LOEL = 52.5 mg/kg-day ToxVal
- Rattus norvegicus NOEL = 20.0 mg/kg-day ToxVal
- Rattus norvegicus LOEL = 6.0 mg/kg-day ToxVal
- Rattus norvegicus NOEL = 52.5 mg/kg-day ToxVal
- Rattus norvegicus LOEL = 0.01 mmol/kg ToxVal
- Rattus norvegicus NOEL = 4.0 mg/kg-day ToxVal
- Rattus norvegicus LOEL = 45.0 mg/kg-day ToxVal
- Rattus norvegicus LOEL = 0.8 mg/kg-day ToxVal
- Rattus norvegicus LOEL = 88.0 mg/kg-day ToxVal
- Rattus norvegicus LOEL = 70.0 mg/kg-day ToxVal
- Rattus norvegicus LOEL = 200.0 mg/kg-day ToxVal
- Rattus norvegicus NOEL = 3.0 mg/kg-day ToxVal
- Rattus norvegicus NOEL = 0.01 mmol/kg ToxVal
- Rattus norvegicus LOEL = 0.05 mmol/kg ToxVal
- Rattus norvegicus LOEL = 3.0 mg/kg-day ToxVal
- Rattus norvegicus LOEL = 0.1 mL/100 g bw ToxVal
- Rattus norvegicus LOEL = 0.25 mg/kg-day ToxVal
- Rattus norvegicus LOEL = 15.0 mg/kg-day ToxVal
- Rattus norvegicus LOEL = 2.0 mg/L ToxVal
- Rattus norvegicus NOEL = 6.0 mg/kg-day ToxVal
- Rattus norvegicus LOEL = 30.0 mg/kg-day ToxVal
- Rattus norvegicus NOEL = 7.5 mg/kg-day ToxVal
- Rattus norvegicus LOEL = 37.5 mg/kg-day ToxVal
- Rattus norvegicus LOEL = 0.08856 mmol/kg ToxVal
- Rattus norvegicus LOEL = 13.0 mg/kg-day ToxVal
- Rattus norvegicus NOEL = 300.0 ppm ToxVal
- Rattus norvegicus LOEL = 25.0 mg/kg-day ToxVal
- Rattus norvegicus LOEL = 1.0 mg/kg-day ToxVal
- Rattus norvegicus LOEL = 2.5 mg/kg-day ToxVal
- Rattus norvegicus LOEL = 0.2 mg/kg-day ToxVal
- Rattus norvegicus LOEL = 20.0 mg/kg-day ToxVal
- Rattus norvegicus NOEL = 200.0 mg/kg-day ToxVal
- Rattus norvegicus NOEL = 120.0 mg/L ToxVal
- Rattus norvegicus LOEL = 120.0 mg/L ToxVal
- Rattus norvegicus LOEL = 16.0 mg/kg-day ToxVal
- Rattus norvegicus LOEL = 4.5 mg/kg-day ToxVal
- Rattus norvegicus NOEL = 0.1 mL/100 g bw ToxVal
- Rattus norvegicus NOEC = 0.0225 mmol ToxVal
- Rattus norvegicus LOEC = 0.045 mmol ToxVal
- Rattus norvegicus NOEC = 0.045 mmol ToxVal
- Rattus norvegicus LOEL = 0.0225 mmol ToxVal
- Rattus norvegicus LOEC = 0.0225 mmol ToxVal
- Rattus norvegicus LOEL = 0.6 mg/kg-day ToxVal
- Rattus norvegicus LOEL = 1.5 mg/kg-day ToxVal
- Rattus norvegicus NOEL = 10.0 mg/L ToxVal
- Rattus norvegicus LOEL = 7.5 mg/kg-day ToxVal
- Rattus norvegicus LOEL = 80.0 mg/kg-day ToxVal
- Rattus norvegicus NOEL = 18.0 mg/kg-day ToxVal
- Rattus norvegicus LOEL = 5.6 mg/kg-day ToxVal
- Rattus norvegicus LOEL = 10.64 mg/kg-day ToxVal
- Rattus norvegicus NOEL = 2.0 mg/L ToxVal
- Rattus norvegicus NOEL = 2.0 mg/kg-day ToxVal
- Rattus norvegicus LOEL = 47.0 mg/kg-day ToxVal
- Rattus norvegicus LOEL = 52.0 mg/kg-day ToxVal
- Rattus norvegicus NOEL = 13.0 mg/kg-day ToxVal
- Rattus norvegicus NOEL = 1.0 mg/kg-day ToxVal
- Rattus norvegicus NOEL = 70.0 mg/kg-day ToxVal
- Rattus norvegicus NOEL = 10.64 mg/kg-day ToxVal
- Rattus norvegicus LOEL = 5.0 mg/L ToxVal
- Rattus norvegicus NOEL = 4.5 mg/kg-day ToxVal
- Rattus norvegicus LOEL = 9.0 mg/kg-day ToxVal
- Rattus norvegicus LOEL = 40000.0 mg/kg-day ToxVal
- Rattus norvegicus NOEL = 25.0 mg/kg-day ToxVal
- Rattus norvegicus LD50 = 0.75 mg/kg ToxVal
- Rattus norvegicus LC50 = 0.015 mg/L ToxVal
- Rattus norvegicus NOAEL = 0.054226 mg/m3 ToxVal
- Rattus norvegicus NOAEL (HEC) = 0.054226 mg/m3 ToxVal
- Rattus norvegicus NOAEL = 0.27113 mg/m3 ToxVal
- Rattus norvegicus NOAEL (HEC) = 0.27113 mg/m3 ToxVal
- Rattus norvegicus NOAEL = 1.80753 mg/m3 ToxVal
- Rattus norvegicus NOAEL (HEC) = 1.80753 mg/m3 ToxVal
- Mus musculus LD50 = 4.001922427 mg/kg TOXRIC
- Mus musculus NEL = 10.0 mg/kg-day ToxVal
- Mus musculus LEL = 20.0 mg/kg-day ToxVal
- Mus musculus NEL = 20.0 mg/kg-day ToxVal
- Mus musculus LEL = 40.0 mg/kg-day ToxVal
- Mus musculus LOEL = 10.0 mg/kg-day ToxVal
- Mus musculus NOEL = 2.0 ppm ToxVal
- Mus musculus LOEL = 40.0 mg/kg-day ToxVal
- Mus musculus NOEL = 20.0 mg/kg-day ToxVal
- Mus musculus NOEL ~ 40.0 umol/kg bw ToxVal
- Mus musculus LOEL ~ 68.67 mg/kg-day ToxVal
- Mus musculus LOEL = 0.2 mg/kg-day ToxVal
- Mus musculus NOEL = 0.04 mg/kg-day ToxVal
- Mus musculus LOEL = 3.0 g/eu ToxVal
- Mus musculus NOEL = 15.0 mg/kg-day ToxVal
- Mus musculus LOEL = 30.0 mg/kg-day ToxVal
- Mus musculus LOEL = 6.1 mg/kg-day ToxVal
- Mus musculus NOEL = 0.2 mg/kg-day ToxVal
- Mus musculus LOEL = 0.4 mg/kg-day ToxVal
- Mus musculus LOEL = 6.0 mg/kg-day ToxVal
- Mus musculus NOEL = 40.0 mg/kg-day ToxVal
- Mus musculus LOEL = 100.0 mg/kg-day ToxVal
- Mus musculus NOEL = 10.0 mg/kg-day ToxVal
- Mus musculus LOEL = 60.0 mg/kg-day ToxVal
- Mus musculus LOEL = 120.0 mg/kg-day ToxVal
- Mus musculus NOEL = 100.0 mg/kg-day ToxVal
- Mus musculus LOEL = 0.04 mg/kg-day ToxVal
- Mus musculus NOEL = 25.0 mg/kg-day ToxVal
- Mus musculus LOEL = 88.4 umol/kg bw ToxVal
- Mus musculus NOEL = 88.4 umol/kg bw ToxVal
- Mus musculus NOEL = 6.0 mg/kg-day ToxVal
- Mus musculus NOEL = 0.4 mg/kg-day ToxVal
- Mus musculus NOEL = 50.0 ppm ToxVal
- Mus musculus LOEL = 20.0 mg/kg-day ToxVal
- Mus musculus NOEL = 60.0 mg/kg-day ToxVal
- Mus musculus LOEL = 15.0 mg/kg-day ToxVal
- Mus musculus LOEL = 11.0 mg/kg-day ToxVal
- Mus musculus NOEL = 120.0 mg/kg-day ToxVal
- Mus musculus LOEL = 83.28 mg/kg-day ToxVal
- Mus musculus LD50 = 206.0 mg/kg ToxVal
- Mus musculus LD50 = 61.0 mg/kg ToxVal
- Mus musculus LC50 = 0.013 mg/L ToxVal
- Oryctolagus cuniculus NOAEL >= 7.0 mg/kg-day ToxVal
- Oryctolagus cuniculus NEL >= 7.0 mg/kg-day ToxVal
- Oryctolagus cuniculus LOAEL > 7.0 mg/kg-day ToxVal
- Oryctolagus cuniculus LEL > 7.0 mg/kg-day ToxVal
- Oryctolagus cuniculus NOAEL = 0.1 mg/kg-day ToxVal
- Oryctolagus cuniculus NEL = 0.1 mg/kg-day ToxVal
- Oryctolagus cuniculus LOAEL = 2.5 mg/kg-day ToxVal
- Oryctolagus cuniculus LEL = 2.5 mg/kg-day ToxVal
- Oryctolagus cuniculus LOEL = 4.0 mg/kg-day ToxVal
- Oryctolagus cuniculus LOEL = 9.0 mg/kg-day ToxVal
- Oryctolagus cuniculus LOEL = 6.0 mg/kg-day ToxVal
- Oryctolagus cuniculus LOEL = 12.0 mg/kg-day ToxVal
- Oryctolagus cuniculus LOEL = 5.0 mg/kg-day ToxVal
- Oryctolagus cuniculus LOEL = 10.0 mg/kg-day ToxVal
- Oryctolagus cuniculus LOEL = 2.5 mg/kg-day ToxVal
- Oryctolagus cuniculus LD50 = 107.0 mg/kg ToxVal
- Oryctolagus cuniculus LD50 = 10.0 mg/kg ToxVal
- Lucilia cuprina LD50 = 1.31 mg.kg-1 DOI[10.1016/0960-894X(95)00562-8]
- Homo sapiens PAD (RfD) = 6e-05 mg/kg-day ToxVal
- Homo sapiens PAD (RfD) = 0.00083 mg/kg-day ToxVal
- Homo sapiens RfC = 0.00271141 mg/m3 ToxVal
- Homo sapiens RfD = 0.003 mg/kg-day ToxVal
- Homo sapiens RfC = 0.0005 mg/m3 ToxVal
- Homo sapiens RfD = 0.0005 mg/kg-day ToxVal
- Homo sapiens cancer unit risk = 0.083 (mg/m3)-1 ToxVal
- Homo sapiens cancer slope factor = 0.29 (mg/kg-day)-1 ToxVal
- Homo sapiens Medium-Specific Concentration = 0.0094 mg/L ToxVal
- Homo sapiens Medium-Specific Concentration = 0.0022 mg/L ToxVal
- Homo sapiens Medium-Specific Concentration = 0.94 mg/L ToxVal
- Homo sapiens Medium-Specific Concentration = 0.22 mg/L ToxVal
- Homo sapiens PAC-3 = 200.0 mg/m3 ToxVal
- Homo sapiens PAC-2 = 20.0 mg/m3 ToxVal
- Homo sapiens PAC-1 = 1.8 mg/m3 ToxVal
- Homo sapiens MEG = 0.042 mg/L ToxVal
- Homo sapiens MEG = 0.0187 mg/L ToxVal
- Homo sapiens MEG = 0.056 mg/L ToxVal
- Homo sapiens MEG = 636.0 mg/kg ToxVal
- Homo sapiens MEG = 0.00186 mg/m3 ToxVal
- Homo sapiens MEG = 0.0124 mg/m3 ToxVal
- Homo sapiens MEG = 0.994 mg/m3 ToxVal
- Homo sapiens MEG = 5.06 mg/m3 ToxVal
- Homo sapiens MEG = 72.3 mg/m3 ToxVal
- Homo sapiens NOAEL = 0.033 mg/kg-day ToxVal
- Homo sapiens MRL = 0.0005 mg/kg-day ToxVal
- Homo sapiens MRL = 0.003 mg/kg-day ToxVal
- Homo sapiens MRL = 0.004 mg/kg-day ToxVal
- Homo sapiens MRL = 0.00054226 mg/m3 ToxVal
- Homo sapiens MRL = 0.0027113 mg/m3 ToxVal
- Homo sapiens MRL = 0.0180753 mg/m3 ToxVal
- Musca domestica LC50 = 0.011 ug.mL-1 DOI[10.1584/jpestics.30.99]
- Musca domestica LC50 = 50.0 nM PMID[12236687]
- Canis lupus familiaris NOAEL = 0.05 mg/kg-day ToxVal
- Canis lupus familiaris LOAEL = 1.0 mg/kg-day ToxVal
- Canis lupus familiaris LEL = 0.05 mg/kg-day ToxVal
- Canis lupus familiaris LOAEL = 0.1 mg/kg-day ToxVal
- Canis lupus familiaris NOEL = 6.5 mg/kg-day ToxVal
- Canis lupus familiaris LOEL = 44.0 ppm ToxVal
- Canis lupus familiaris LOEL = 60.0 ppm ToxVal
- Coturnix japonica LC50 = 251.0 mg/kg ToxVal

Common Abbreviations:
LC: Lethal Concentration; LD: Lethal Dose; LT:Lethal Time; NOAEL: No-observed-adverse-effect Level; BMDL: Benchmark Dose Lower Confidence Limit; BMD: Benchmark Dose; BMC:Benchmark Concentration; LOAEL: Lowest Observed Adverse Effect Level; RfD:Reference Dose; RfC:Reference Concentration; MRL: Minimal Risk Level; MEG: Maximum Exposure Guideline; PAC: Protective Action Criteria

Categorical toxicity labels

Hepatotoxicity Carcinogenicity Mutagenicity Cardiotoxicity Respiratory Toxicity Eye Irritation Endocrine Disruption
Hepatotoxicity Carcinogenicity Mutagenicity Cardiotoxicity Respiratory Toxicity Eye Irritation Endocrine Disruption

Note for Reference:
In addition to directly collecting NP quantitative data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated NP toxicity records from domain-specific databases. These databases include:
☉ ToxValDB: a curated database that compiles quantitative toxicity values for chemicals from diverse public sources to support toxicological research and risk assessment.
☉ TOXRIC: a comprehensive, free-to-access, online database providing toxicological/feature data. The toxicity labels are retrieved from this database. [PMID: 36400569]


  Chemically structural similarity

Similar Active Natural Products in NPASS

Top-200 similar NPs were calculated against the active-NP-set (includes approximately 50,000 NPs with experimentally-derived bioactivity available in NPASS)

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.

●  The left chart: Distribution of similarity level between NPC290971 and all remaining natural products in the NPASS database.
●  The right table: Most similar natural products (Tc>=0.5 or Top200).

Similarity Score Similarity Level Natural Product ID
NPC

Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

●  The left chart: Distribution of similarity level between NPC290971 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

Similarity Score Similarity Level Drug ID Developmental Stage
NPD

Bioactivity similarity

  Bioactivity similarity

Similar Natural Products in NPASS

Similarity level is defined by Bioactivity similarity was calculated based on bioactivity descriptors of compounds. The bioactivity descriptors were calculated by a recently developed AI algorithm Chemical Checker (CC) [Nature Biotechnology, 38:1087–1096, 2020; Nature Communications, 12:3932, 2021], which evaluated bioactivity similarities at five levels:
☉ A: chemistry similarity;
☉ B: biological targets similarity;
☉ C: networks similarity;
☉ D: cell-based bioactivity similarity;
☉ E: similarity based on clinical data.
Those 5 categories of CC bioactivity descriptors were calculated and then subjected to manifold projection using UMAP algorithm, to project all NPs on a 2-Dimensional space. The current NP was highlighted with a small circle in the 2-D map. Below figures: left-to-right, A-to-E.

A: chemistry similarity
B: biological targets similarity
C: networks similarity
D: cell-based bioactivity similarity
E: similarity based on clinical data