Natural Product: NPC149567

Natural Product IDNPC149567
Common Name
?
The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.
 Ethylene Glycol
IUPAC Name ethane-1,2-diol
Synonyms 1,2-Ethanediol; Ethylene Glycol; Macrogol
Synthetic Gene Cluster n.a.
ChEMBL Identifier CHEMBL457299
PubChem CID 174
Chemical Classification
  • CHEMONTID:0000000 [Organic compounds]
    • [CHEMONTID:0004603] Organic oxygen compounds
      • [CHEMONTID:0000323] Organooxygen compounds
        • [CHEMONTID:0000129] Alcohols and polyols
          • [CHEMONTID:0002286] Polyols
            • [CHEMONTID:0002467] 1,2-diols

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 LYCAIKOWRPUZTN-UHFFFAOYSA-N
Standard InCHI InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2
SMILES OCCO

  Calculated Properties

Physi-Chem Properties

Molecular Weight:   62.04 Volume:   60.729
?
Van der Waals volume.
Dense:   1.022 LogP:   -0.896
?
The logarithm of the n-octanol/water distribution coefficients.
logD7.4:   -0.954
?
The logarithm of the n-octanol/water distribution coefficient at pH=7.4.
 LogS:   1.023
?
The logarithm of aqueous solubility value.
Rotatable Bonds:   1.0 Rigid Bonds:   0.0
TPSA:   40.46
?
Topological Polar Surface Area.
 H-Bond Acceptor:   2.0
H-Bond Donor:   2.0 Rings:   0.0
Heavy Atoms:   2.0

MedChem Properties

QED Drug-Likeness Score:   0.408 GASA:   0.0
?
GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:   2.277 Fsp3:   1.0
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:   Accepted BMS Rule:   0
Chelating Alert:   0 PAINS Alert:   0
Colloidal aggregators:   0.001 Fluc inhibitor:   0.084
?
The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:   0.001
?
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:   1.0 Promiscuous compounds:   0.452

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:   -4.838 MDCK Permeability:   -4.656
Pgp-inhibitor:   0.023 Pgp-substrate:   0.434
PAMPA:   0.444
?
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):   0.637
20% Bioavailability (F20%):   0.421 30% Bioavailability (F30%):   0.742
50% Bioavailability (F50%):   0.551

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):   0.657 MRP1:   0.423
Plasma Protein Binding (PPB):   19.284% Volume Distribution (VD):   -0.344
Fu: 77.742%
?
The fraction unbound in plasms.
 OATP1B1 inhibitor:   0.335
OATP1B3 inhibitor:   0.749 BCRP inhibitor:   0.307
BSEP inhibitor:   0.043

ADMET: Metabolism

CYP1A2-inhibitor:   0.002 CYP1A2-substrate:   0.0
CYP2C19-inhibitor:   0.009 CYP2C19-substrate:   0.001
CYP2C9-inhibitor:   0.976 CYP2C9-substrate:   0.002
CYP2D6-inhibitor:   0.003 CYP2D6-substrate:   0.003
CYP3A4-inhibitor:   0.003 CYP3A4-substrate:   0.004
CYP2B6-substrate:   0.0 CYP2C8-inhibitor:   0.152
HLM stability:   0.058
?
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):  6.666 Half-life (T1/2):  2.132

ADMET: Toxicity

hERG Blockers:  0.039 hERG Blockers (10um):  0.14
Human Hepatotoxicity (H-HT):  0.43 Drug-induced Liver Injury (DILI):  0.055
AMES Toxicity:  0.166 Rat Oral Acute Toxicity:  0.054
Maximum Recommended Daily Dose:  0.011 Skin Sensitization:  0.189
Carcinogencity:  0.353 Eye Corrosion:  0.979
Eye Irritation:  0.999 Respiratory Toxicity:  0.164
Drug-induced Neurotoxicity:  0.07 Ototoxicity:  0.814
Hematotoxicity:  0.272 Drug-induced Nephrotoxicity:  0.402
Genotoxicity:  0.001 RPMI-8226 Immunitoxicity:  0.017
A549 Cytotoxicity:  0.006 Hek293 Cytotoxicity:  0.009
BCF:   0.124
?
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:   0.654
?
48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:   0.789
?
48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].
 LC50FM:   0.187
?
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
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. DOI[10.1172/JCI16309]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. DOI[10.1371/journal.pone.0115359]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[10557354]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[11034610]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[11419736]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[11530998]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[1175644]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[12391014]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[12812989]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[12840027]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[12878451]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[15084647]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[1521032]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[15230696]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[15314235]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[16112079]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[16770722]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[1687010]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[17116739]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[17190852]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[17875433]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[18311922]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[18544912]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[18799520]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[19425150]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[19961175]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[20506249]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[20601097]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. urine n.a. PMID[20708442]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. faeces n.a. PMID[20708442]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. bile n.a. PMID[20708442]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[20876113]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[21798258]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[2268561]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[22711758]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[23315938]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[23717534]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[23752203]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[23810710]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[23811455]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[23868375]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[23919613]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[24101735]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[24399466]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[24494566]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[24558969]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[24816727]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[25114169]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[25181601]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[25293588]
NPO6701 Cinnamomum camphora Species Lauraceae Eukaryota n.a. n.a. n.a. PMID[25612070]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[25644343]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[26236990]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[27471436]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[3179836]
NPO6701 Cinnamomum camphora Species Lauraceae Eukaryota n.a. n.a. n.a. PMID[31994661]
NPO6701 Cinnamomum camphora Species Lauraceae Eukaryota n.a. n.a. n.a. PMID[32035880]
NPO6701 Cinnamomum camphora Species Lauraceae Eukaryota n.a. n.a. n.a. PMID[32674448]
NPO6701 Cinnamomum camphora Species Lauraceae Eukaryota n.a. n.a. n.a. PMID[34500567]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[347637]
NPO6701 Cinnamomum camphora Species Lauraceae Eukaryota n.a. n.a. n.a. PMID[36770639]
NPO6701 Cinnamomum camphora Species Lauraceae Eukaryota n.a. n.a. n.a. PMID[37533252]
NPO6701 Cinnamomum camphora Species Lauraceae Eukaryota n.a. n.a. n.a. PMID[38998569]
NPO6701 Cinnamomum camphora Species Lauraceae Eukaryota n.a. n.a. n.a. PMID[39489989]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[4696527]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[5432584]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[6121420]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[6780563]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[8600370]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[8987136]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[9192820]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[9800648]
NPO6701 Cinnamomum camphora Species Lauraceae Eukaryota n.a. stem n.a. Database[Article]
NPO30772 Citrullus vulgaris Species Cucurbitaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO6701 Cinnamomum camphora Species Lauraceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO30772 Citrullus vulgaris Species Cucurbitaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO6701 Cinnamomum camphora Species Lauraceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. Database[MetaboLights]
NPO6701 Cinnamomum camphora Species Lauraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO6701 Cinnamomum camphora Species Lauraceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO30772 Citrullus vulgaris Species Cucurbitaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO6701 Cinnamomum camphora Species Lauraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO20338 Mus musculus Species Muridae 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
NPO6701 Cinnamomum camphora Oil n.a. 0.1–1.0 n.a. n.a. % PMID[32674448]

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
NPT106 Individual protein Peroxisome proliferator-activated receptor delta Homo sapiens Potency n.a. 9514.7 nM PubChem BioAssay data set
NPT163 Individual protein Nuclear factor NF-kappa-B p105 subunit Homo sapiens Potency n.a. 21300.8 nM PubChem BioAssay data set
NPT210 Individual protein Thyroid stimulating hormone receptor Homo sapiens Potency = 15848.9 nM PubChem BioAssay data set
NPT249 Individual protein Glucocorticoid receptor Homo sapiens Potency n.a. 35481.3 nM PubChem BioAssay data set
NPT10 Individual protein Geminin Homo sapiens Potency n.a. 163.6 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 = 199.5 nM PubChem BioAssay data set
NPT924 Cell line HSC-2 Homo sapiens CC50 > 400000.0 nM PMID[17499885]
NPT2394 Cell line HSC-4 Homo sapiens CC50 = 385000.0 nM PMID[17499885]
NPT116 Cell line HL-60 Homo sapiens CC50 = 221000.0 nM PMID[17499885]
NPT2 Others Unspecified n.a. Potency n.a. 6003.4 nM PubChem BioAssay data set
NPT2 Others Unspecified n.a. Potency n.a. 69008.3 nM PubChem BioAssay data set
NPT2 Others Unspecified n.a. Potency n.a. 37878.8 nM PubChem BioAssay data set
NPT2 Others Unspecified n.a. Potency n.a. 21300.8 nM PubChem BioAssay data set

In vivo activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT29 Organism Rattus norvegicus Rattus norvegicus ALT = 54.17 U.L-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus ALB = 40700.0 ug.mL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus ALP = 383.83 U.L-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus AST = 82.17 U.L-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus BUN = 136.7 ug.mL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus CO2 = 31000000.0 nM DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus CHLORIDE = 100.83 mEq.L-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus CHOL = 651.7 ug.mL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus CK = 228.33 U.L-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus CREAT = 1.2 ug.mL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus GLUC = 1480.0 ug.mL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus LDH = 97.83 U.L-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus LIPASE = 9.17 U.L-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus PHOS = 97.5 ug.mL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus POTASSIUM = 5.85 mEq.L-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus SODIUM = 147.02 mEq.L-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus BILI = 1.8 ug.mL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus PROT = 61000.0 ug.mL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus URATE = 5.0 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 = 7802.17 cells.uL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus MONO = 13.5 cells.uL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus NEUTSG = 617.67 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 = 5350000.0 cells.uL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus HCT = 33.02 % DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus HGB = 128800.0 ug.mL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus WBC = 8430.0 cells.uL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus LYMLE = 92.67 % DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus MCH = 24.12 pg DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus MCHC = 390300.0 ug.mL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus MCV = 61.8 fL DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus MONOLE = 0.17 % DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus NEUTLE = 7.17 % 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 = 1124830.0 cells.uL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus ALT = 50.5 U.L-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus ALP = 336.83 U.L-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus AST = 81.0 U.L-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus BUN = 141.7 ug.mL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus CO2 = 32000000.0 nM DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus CHLORIDE = 98.33 mEq.L-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus CHOL = 691.7 ug.mL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus CK = 253.33 U.L-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus CREAT = 1.3 ug.mL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus GLUC = 1536.7 ug.mL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus LDH = 157.0 U.L-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus LIPASE = 9.0 U.L-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus PHOS = 107.8 ug.mL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus POTASSIUM = 6.11 mEq.L-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus SODIUM = 144.57 mEq.L-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus BILI = 1.5 ug.mL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus PROT = 60500.0 ug.mL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus URATE = 7.3 ug.mL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus LYM = 10538.0 cells.uL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus MONO = 15.83 cells.uL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus NEUTSG = 762.83 cells.uL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus RBC = 5490000.0 cells.uL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus HCT = 34.63 % DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus HGB = 137200.0 ug.mL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus WBC = 11320.0 cells.uL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus MCH = 24.97 pg DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus MCHC = 395700.0 ug.mL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus MCV = 63.05 fL DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus RBCNUC = 0.17 /100WBC DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus PLAT = 802000.0 cells.uL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus ALT = 49.33 U.L-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus ALB = 41000.0 ug.mL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus ALP = 321.0 U.L-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus AST = 72.67 U.L-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus BUN = 126.7 ug.mL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus CO2 = 30670000.0 nM DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus CHLORIDE = 100.33 mEq.L-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus CHOL = 846.7 ug.mL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus CK = 168.0 U.L-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus GLUC = 1430.0 ug.mL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus LDH = 96.33 U.L-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus PHOS = 94.7 ug.mL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus POTASSIUM = 6.07 mEq.L-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus SODIUM = 145.7 mEq.L-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus BILI = 1.7 ug.mL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus PROT = 62000.0 ug.mL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus URATE = 4.7 ug.mL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus EOS = 78.0 cells.uL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus LYM = 6935.33 cells.uL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus MONO = 51.33 cells.uL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus NEUTSG = 668.67 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 HCT = 33.73 % DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus HGB = 131700.0 ug.mL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus WBC = 7730.0 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 = 24.63 pg DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus MCV = 63.2 fL DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus MONOLE = 0.67 % DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus NEUTLE = 8.67 % DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus PLAT = 1061670.0 cells.uL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus ALT = 48.67 U.L-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus ALP = 318.67 U.L-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus AST = 79.0 U.L-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus CO2 = 32330000.0 nM DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus CHLORIDE = 100.0 mEq.L-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus CHOL = 660.0 ug.mL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus CK = 246.33 U.L-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus CREAT = 1.1 ug.mL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus GLUC = 1486.7 ug.mL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus LDH = 99.33 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 = 113.0 ug.mL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus POTASSIUM = 5.98 mEq.L-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus SODIUM = 145.43 mEq.L-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus PROT = 60000.0 ug.mL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus URATE = 6.7 ug.mL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus LYM = 5100.33 cells.uL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus MONO = 0.0 cells.uL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus NEUTSG = 633.0 cells.uL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus RBC = 5380000.0 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 = 136000.0 ug.mL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus WBC = 5730.0 cells.uL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus LYMLE = 88.67 % DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus MCH = 25.27 pg DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus MCHC = 398700.0 ug.mL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus MCV = 63.43 fL DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus MONOLE = 0.0 % DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus NEUTLE = 11.33 % DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus PLAT = 894670.0 cells.uL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus ALT = 68.0 U.L-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus ALB = 39300.0 ug.mL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus ALP = 332.0 U.L-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus AST = 88.33 U.L-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus BUN = 123.3 ug.mL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus CO2 = 36000000.0 nM DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus CHLORIDE = 97.67 mEq.L-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus CHOL = 610.0 ug.mL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus CK = 279.0 U.L-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus CREAT = 1.0 ug.mL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus GLUC = 1400.0 ug.mL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus LDH = 110.33 U.L-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus PHOS = 90.0 ug.mL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus POTASSIUM = 5.82 mEq.L-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus SODIUM = 143.77 mEq.L-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus PROT = 57000.0 ug.mL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus URATE = 7.7 ug.mL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus LYM = 6464.0 cells.uL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus MONO = 70.67 cells.uL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus NEUTSG = 598.67 cells.uL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus RBC = 5570000.0 cells.uL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus HCT = 33.43 % DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus HGB = 130700.0 ug.mL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus WBC = 7130.0 cells.uL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus LYMLE = 90.67 % DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus MCH = 23.5 pg DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus MCHC = 391000.0 ug.mL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus MCV = 60.17 fL DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus MONOLE = 1.0 % DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus NEUTLE = 8.33 % DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus PLAT = 918330.0 cells.uL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus ALT = 54.0 U.L-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus ALP = 328.33 U.L-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus AST = 80.0 U.L-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus BUN = 140.0 ug.mL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus CO2 = 35670000.0 nM DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus CHLORIDE = 96.33 mEq.L-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus CK = 238.33 U.L-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus CREAT = 1.4 ug.mL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus GLUC = 1450.0 ug.mL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus LDH = 115.67 U.L-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus PHOS = 98.7 ug.mL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus POTASSIUM = 6.09 mEq.L-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus SODIUM = 144.0 mEq.L-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus PROT = 61700.0 ug.mL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus LYM = 7667.33 cells.uL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus NEUTSG = 399.33 cells.uL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus RBC = 5770000.0 cells.uL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus HCT = 35.47 % DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus HGB = 141700.0 ug.mL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus WBC = 8070.0 cells.uL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus LYMLE = 95.33 % DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus MCH = 24.53 pg DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus MCHC = 399700.0 ug.mL-1 DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus MCV = 61.43 fL DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus NEUTLE = 4.67 % DOI[10.6019/CHEMBL3885881]
NPT29 Organism Rattus norvegicus Rattus norvegicus PLAT = 1091670.0 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
- Rattus norvegicus NOAEL = 1690.0 mg/kg-day ToxVal
- Rattus norvegicus NOAEL < 5699.0 mg/kg-day ToxVal
- Rattus norvegicus NOAEL = 60.0 mg/kg-day ToxVal
- Rattus norvegicus NOAEL > 1000.0 mg/kg-day ToxVal
- Rattus norvegicus LEL = 6000.0 mg/kg-day ToxVal
- Rattus norvegicus NOAEL = 6000.0 mg/kg-day ToxVal
- Rattus norvegicus LEL >= 1500.0 mg/kg-day ToxVal
- Rattus norvegicus LEL >= 10000.0 mg/kg-day ToxVal
- Rattus norvegicus LOAEL = 156.0 mg/kg-day ToxVal
- Rattus norvegicus NOAEL = 768.0 mg/kg-day ToxVal
- Rattus norvegicus NOAEL = 150.0 mg/kg-day ToxVal
- Rattus norvegicus NOEL = 150.0 mg/kg-day ToxVal
- Rattus norvegicus NOEL <= 60000.0 mg/kg-day ToxVal
- Rattus norvegicus LEL >= 50000.0 mg/kg-day ToxVal
- Rattus norvegicus LEL = 60000.0 mg/kg-day ToxVal
- Rattus norvegicus LEL >= 40000.0 mg/kg-day ToxVal
- Rattus norvegicus LOAEL = 2800.0 ppm ToxVal
- Rattus norvegicus NOAEL = 1100.0 ppm ToxVal
- Rattus norvegicus NOAEL = 500.0 mg/kg-day ToxVal
- Rattus norvegicus NOEL <= 6000.0 mg/kg-day ToxVal
- Rattus norvegicus NOAEL ~ 200.0 mg/kg-day ToxVal
- Rattus norvegicus LEL >= 3000.0 mg/kg-day ToxVal
- Rattus norvegicus LOAEL = 500.0 mg/kg-day ToxVal
- Rattus norvegicus NOEL <= 20000.0 mg/kg-day ToxVal
- Rattus norvegicus LEL = 20000.0 mg/kg-day ToxVal
- Rattus norvegicus LOAEL = 1536.0 mg/kg-day ToxVal
- Rattus norvegicus NOAEC = 1000.0 mg/m3 ToxVal
- Rattus norvegicus NOAEL <= 5000.0 mg/kg-day ToxVal
- Rattus norvegicus NOAEL >= 1500.0 mg/kg-day ToxVal
- Rattus norvegicus LOAEL = 1250.0 mg/kg-day ToxVal
- Rattus norvegicus NOAEL = 1000.0 mg/kg-day ToxVal
- Rattus norvegicus NOEL = 1000.0 mg/kg-day ToxVal
- Rattus norvegicus NOAEL = 250.0 mg/kg-day ToxVal
- Rattus norvegicus NOAEC = 150.0 mg/m3 ToxVal
- Rattus norvegicus LEL = 8000.0 mg/kg-day ToxVal
- Rattus norvegicus NOEL <= 8000.0 mg/kg-day ToxVal
- Rattus norvegicus NOAEL = 78.0 mg/kg-day ToxVal
- Rattus norvegicus LD50 > 10000.0 mg/kg ToxVal
- Rattus norvegicus LD50 > 2000.0 mg/kg ToxVal
- Rattus norvegicus LD50 = 7712.0 mg/kg ToxVal
- Rattus norvegicus LD50 = 30200.0 mg/kg ToxVal
- Rattus norvegicus LC50 > 2500.0 mg/m3 ToxVal
- Rattus norvegicus NOAEL = 625.0 mg/kg-day ToxVal
- Rattus norvegicus NEL = 625.0 mg/kg-day ToxVal
- Rattus norvegicus LEL = 1250.0 mg/kg-day ToxVal
- Rattus norvegicus LEL = 160.0 mg/kg-day ToxVal
- Rattus norvegicus LD50 = 22000.0 mg/kg ToxVal
- Rattus norvegicus LD50 > 4000.0 mg/kg ToxVal
- Rattus norvegicus LD50 = 1054.0 mg/kg ToxVal
- Rattus norvegicus LD50 = 600.0 mg/kg ToxVal
- Rattus norvegicus LD50 = 51310.0 mg/kg ToxVal
- Rattus norvegicus LD50 = 51200.0 mg/kg ToxVal
- Rattus norvegicus LD50 = 50000.0 mg/kg ToxVal
- Rattus norvegicus LD50 > 50000.0 mg/kg ToxVal
- Rattus norvegicus LD50 = 45000.0 mg/kg ToxVal
- Rattus norvegicus LD50 = 44200.0 mg/kg ToxVal
- Rattus norvegicus LD50 = 32000.0 mg/kg ToxVal
- Rattus norvegicus LD50 = 31640.0 mg/kg ToxVal
- Rattus norvegicus LD50 = 31600.0 mg/kg ToxVal
- Rattus norvegicus LD50 = 30000.0 mg/kg ToxVal
- Rattus norvegicus LD50 = 28000.0 mg/kg ToxVal
- Rattus norvegicus LD50 = 27500.0 mg/kg ToxVal
- Rattus norvegicus LD50 = 4700.0 mg/kg ToxVal
- Rattus norvegicus LOAEL = 1000.0 mg/kg-day ToxVal
- Rattus norvegicus NOEL = 200.0 mg/kg-day ToxVal
- Mus musculus LD50 = 1.043595343 mg/kg TOXRIC
- Mus musculus NOAEL = 1667.0 mg/kg-day ToxVal
- Mus musculus LEL >= 1500.0 mg/kg-day ToxVal
- Mus musculus LOAEL = 3000.0 mg/kg-day ToxVal
- Mus musculus NOAEL = 1500.0 mg/kg-day ToxVal
- Mus musculus NOEL <= 6000.0 mg/kg-day ToxVal
- Mus musculus NOAEL = 2312.5 mg/kg-day ToxVal
- Mus musculus NOAEC = 1000.0 mg/m3 ToxVal
- Mus musculus NOAEL ~ 3549.0 mg/kg-day ToxVal
- Mus musculus LOAEL = 500.0 mg/kg-day ToxVal
- Mus musculus NOAEL = 700.0 mg/kg-day ToxVal
- Mus musculus NOEL = 3549.0 mg/kg-day ToxVal
- Mus musculus NOAEL = 750.0 mg/kg-day ToxVal
- Mus musculus NOAEC = 150.0 mg/m3 ToxVal
- Mus musculus NOEL = 1500.0 mg/kg-day ToxVal
- Mus musculus NOAEL = 3549.0 mg/kg-day ToxVal
- Mus musculus NOAEL = 150.0 mg/kg-day ToxVal
- Mus musculus NOAEL = 500.0 mg/kg-day ToxVal
- Mus musculus LOAEL = 750.0 mg/kg-day ToxVal
- Mus musculus NOEL = 150.0 mg/kg-day ToxVal
- Mus musculus LEL >= 3000.0 mg/kg-day ToxVal
- Mus musculus LD50 = 47000.0 mg/kg ToxVal
- Mus musculus LD50 > 3500.0 mg/kg ToxVal
- Mus musculus LEL = 1500.0 mg/kg-day ToxVal
- Mus musculus NEL = 937.5 mg/kg-day ToxVal
- Mus musculus LEL = 3000.0 mg/kg-day ToxVal
- Mus musculus NOAEL >= 7500.0 mg/kg-day ToxVal
- Mus musculus NEL = 1875.0 mg/kg-day ToxVal
- Mus musculus LOAEL > 7500.0 mg/kg-day ToxVal
- Mus musculus LEL = 3750.0 mg/kg-day ToxVal
- Mus musculus NEL >= 7500.0 mg/kg-day ToxVal
- Mus musculus LEL > 7500.0 mg/kg-day ToxVal
- Mus musculus LOEL = 11090.0 mg/kg-day ToxVal
- Mus musculus NOEL = 1.5 % ToxVal
- Mus musculus LD50 = 36000.0 mg/kg ToxVal
- Mus musculus LD50 = 34000.0 mg/kg ToxVal
- Mus musculus LD50 = 31000.0 mg/kg ToxVal
- Mus musculus LD50 = 28915.0 mg/kg ToxVal
- Mus musculus LD50 = 5500.0 mg/kg ToxVal
- Mus musculus BMDL (10) = 75.56 mg/kg-day ToxVal
- Oryctolagus cuniculus NOAEL = 1000.0 mg/kg-day ToxVal
- Oryctolagus cuniculus NOAEL = 2000.0 mg/kg-day ToxVal
- Oryctolagus cuniculus LD50 > 20000.0 mg/kg ToxVal
- Oryctolagus cuniculus LD50 > 21940.0 mg/kg ToxVal
- Oryctolagus cuniculus LD50 = 76000.0 mg/kg ToxVal
- Oryctolagus cuniculus LD50 = 28900.0 mg/kg ToxVal
- Oryctolagus cuniculus LD50 = 26800.0 mg/kg ToxVal
- Oryctolagus cuniculus LD50 = 19000.0 mg/kg ToxVal
- Oryctolagus cuniculus LD50 = 17300.0 mg/kg ToxVal
- Oryctolagus cuniculus LD50 = 14000.0 mg/kg ToxVal
- Oryctolagus cuniculus LD50 = 10454.4 mg/kg ToxVal
- Homo sapiens ADI <= 10.0 mg/kg ToxVal
- Homo sapiens RfD = 0.8 mg/kg-day ToxVal
- Homo sapiens RfC = 0.4 mg/m3 ToxVal
- Homo sapiens Medium-Specific Concentration = 1400.0 mg/L ToxVal
- Homo sapiens Medium-Specific Concentration = 14.0 mg/L ToxVal
- Homo sapiens RfD = 2.0 mg/kg-day ToxVal
- Homo sapiens DNEL systemic = 40.2 mg/m3 ToxVal
- Homo sapiens DNEL local = 35.0 mg/m3 ToxVal
- Homo sapiens PAC-3 = 7700.0 mg/m3 ToxVal
- Homo sapiens PAC-2 = 1300.0 mg/m3 ToxVal
- Homo sapiens PAC-1 = 30.0 mg/m3 ToxVal
- Homo sapiens LEL = 81234.6 mg/m3 ToxVal
- Homo sapiens PAC-3 = 2284.72 mg/m3 ToxVal
- Homo sapiens PAC-2 = 380.787 mg/m3 ToxVal
- Homo sapiens PAC-1 = 76.1574 mg/m3 ToxVal
- Homo sapiens MEG = 60.0 mg/m3 ToxVal
- Homo sapiens MEG = 500.0 mg/m3 ToxVal
- Homo sapiens MEG = 11.2 mg/L ToxVal
- Homo sapiens MEG = 28.0 mg/L ToxVal
- Homo sapiens MEG = 9.33 mg/L ToxVal
- Homo sapiens MEG = 141000.0 mg/kg ToxVal
- Homo sapiens MEG = 10.2 mg/m3 ToxVal
- Homo sapiens MEG = 25.0 mg/m3 ToxVal
- Homo sapiens MEG = 100.0 mg/m3 ToxVal
- Homo sapiens MEG = 150.0 mg/m3 ToxVal
- Homo sapiens OEHHA MADL = 8.7 mg/day ToxVal
- Homo sapiens Reference Exposure Level = 0.4 mg/m3 ToxVal
- Homo sapiens NOAEL = 23.0 mg/m3 ToxVal
- Homo sapiens MRL = 0.8 mg/kg-day ToxVal
- Homo sapiens MRL = 2.0 mg/m3 ToxVal
- Homo sapiens RfD = 1.0 mg/kg-day ToxVal
- Cavia porcellus LD50 = 50900.0 mg/kg ToxVal
- Cavia porcellus LD50 = 50000.0 mg/kg ToxVal
- Cavia porcellus LD50 = 28900.0 mg/kg ToxVal
- Cavia porcellus LD50 = 28000.0 mg/kg ToxVal
- Cavia porcellus LD50 = 22500.0 mg/kg ToxVal
- Cavia porcellus LD50 = 19600.0 mg/kg ToxVal
- Cavia porcellus LD50 = 17000.0 mg/kg ToxVal
- Cavia porcellus LD50 = 15700.0 mg/kg ToxVal
- Cavia porcellus LD50 = 6610.0 mg/kg ToxVal
- Canis lupus familiaris LEL >= 5000.0 mg/kg-day ToxVal
- Canis lupus familiaris LEL >= 750.0 mg/kg-day ToxVal
- Canis lupus familiaris LEL >= 3000.0 mg/kg-day ToxVal
- Canis lupus familiaris LEL >= 10000.0 mg/kg-day ToxVal
- Canis lupus familiaris LEL >= 50000.0 mg/kg-day ToxVal
- Canis lupus familiaris NOAEL = 10.0 mg/kg-day ToxVal
- Canis lupus familiaris LEL >= 6000.0 mg/kg-day ToxVal
- Canis lupus familiaris NOEL <= 9300.0 mg/kg-day ToxVal
- Canis lupus familiaris LEL = 60000.0 mg/kg-day ToxVal
- Canis lupus familiaris NOEL <= 60000.0 mg/kg-day ToxVal
- Canis lupus familiaris LEL = 20000.0 mg/kg-day ToxVal
- Canis lupus familiaris NOEL <= 20000.0 mg/kg-day ToxVal
- Canis lupus familiaris NOEL <= 3000.0 mg/kg-day ToxVal
- Canis lupus familiaris NOAEL < 4400.0 mg/kg-day ToxVal
- Canis lupus familiaris NOAEL > 2200.0 mg/kg-day ToxVal
- Canis lupus familiaris NOAEL ~ 2200.0 mg/kg-day ToxVal
- Canis lupus familiaris NOAEL ~ 4400.0 mg/kg-day 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 NPC149567 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
1.0 High Similarity NPC85721
0.6667 Remote Similarity NPC2724
0.625 Remote Similarity NPC301586
0.625 Remote Similarity NPC317060
0.625 Remote Similarity NPC33415

Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC149567 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
1.0 High Similarity NPD7374 Phase 4
0.625 Remote Similarity NPD8549 Clinical (unspecified phase)

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