NPASS Compound

Natural Product: NPC313303

Natural Product ID	NPC313303
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	Tromethamine
IUPAC Name	2-amino-2-(hydroxymethyl)propane-1,3-diol
Synonyms	THAM; Trometamol; Tromethamine
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	CHEMBL1200391
PubChem CID	6503
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0004707] Organic nitrogen compounds [CHEMONTID:0000278] Organonitrogen compounds [CHEMONTID:0002449] Amines [CHEMONTID:0002460] Alkanolamines [CHEMONTID:0001897] 1,2-aminoalcohols

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	LENZDBCJOHFCAS-UHFFFAOYSA-N
Standard InCHI	InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2
SMILES	OCC(CO)(CO)N

Calculated Properties

Physi-Chem Properties

Molecular Weight:	121.07	Volume:	115.108 ? Van der Waals volume.
Dense:	1.052	LogP:	-1.411 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	-1.092 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	0.61 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	3.0	Rigid Bonds:	0.0
TPSA:	86.71 ? Topological Polar Surface Area.	H-Bond Acceptor:	4.0
H-Bond Donor:	5.0	Rings:	0.0
Heavy Atoms:	4.0

MedChem Properties

QED Drug-Likeness Score:	0.337	GASA:	0.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	3.156	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:	0.0	Fluc inhibitor:	0.165 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.01 ? 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:	0.932	Promiscuous compounds:	0.42

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-5.682	MDCK Permeability:	-4.759
Pgp-inhibitor:	0.008	Pgp-substrate:	0.271
PAMPA:	0.755 ? 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):	0.725
20% Bioavailability (F20%):	0.095	30% Bioavailability (F30%):	0.011
50% Bioavailability (F50%):	0.369

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.39	MRP1:	0.085
Plasma Protein Binding (PPB):	5.557%	Volume Distribution (VD):	-0.006
Fu:	88.355% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	0.084
OATP1B3 inhibitor:	0.061	BCRP inhibitor:	0.012
BSEP inhibitor:	0.012

ADMET: Metabolism

CYP1A2-inhibitor:	0.0	CYP1A2-substrate:	0.0
CYP2C19-inhibitor:	0.002	CYP2C19-substrate:	0.0
CYP2C9-inhibitor:	1.0	CYP2C9-substrate:	0.0
CYP2D6-inhibitor:	1.0	CYP2D6-substrate:	0.0
CYP3A4-inhibitor:	1.0	CYP3A4-substrate:	0.0
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.0
HLM stability:	0.0 ? 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):

3.883

Half-life (T1/2):

2.077

ADMET: Toxicity

hERG Blockers:	0.009	hERG Blockers (10um):	0.105
Human Hepatotoxicity (H-HT):	0.834	Drug-induced Liver Injury (DILI):	0.018
AMES Toxicity:	0.554	Rat Oral Acute Toxicity:	0.076
Maximum Recommended Daily Dose:	0.011	Skin Sensitization:	0.769
Carcinogencity:	0.879	Eye Corrosion:	0.035
Eye Irritation:	0.93	Respiratory Toxicity:	0.256
Drug-induced Neurotoxicity:	0.428	Ototoxicity:	0.837
Hematotoxicity:	0.862	Drug-induced Nephrotoxicity:	0.912
Genotoxicity:	0.082	RPMI-8226 Immunitoxicity:	0.022
A549 Cytotoxicity:	0.001	Hek293 Cytotoxicity:	0.01
BCF:	0.036 ? 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:	1.509 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	3.076 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	2.295 ? 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
NPO20039	Natrii sulfas1	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[TCMID]
NPO5672	Halitum	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[TCMID]
NPO23534	Sal	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[TCMID]

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

Activity Type	# Activity
Potency	9
Inhibition	7
HepSE_bilirubinemia	1
HepSE_cholecystitis	1
HepSE_cholelithiasis	1
HepSE_cirrhosis	1
HepSE_hepatic failure	1
HepSE_hepatic necrosis	1
HepSE_hepatomegaly	1
HepSE_jaundice	2
HepSE_liver fatty	1
HepSE_liver function tests abnormal	1
HepSE_Combined Scores	1
Hepatotoxicity (acute)	1
AC50	1
IC50	2
HepSE_liver disease	1
Hepatotoxicity (moderate)	2
Hepatotoxicity (granulomatous hepatitis)	1
Hepatotoxicity (benign tumour)	1
HepSE_elevated liver function tests	1
HepSE_hepatitis	1
ALT	5
ALB	5
ALP	5
AST	5
BUN	5
CO2	5
CHLORIDE	5
CHOL	5
CK	5
CREAT	5
GLUC	5
LDH	5
LIPASE	5
PHOS	5
POTASSIUM	5
SODIUM	5
BILI	5
PROT	5
URATE	5
BASO	5
EOS	5
LYM	5
MONO	5
NEUTSG	5
BASOLE	5
EOSLE	5
RBC	5
HCT	5
HGB	5
WBC	5
LYMLE	5
MCH	5
MCHC	5
MCV	5
MONOLE	5
NEUTLE	5
RBCNUC	5
PLAT	5

Activity Type	# Activity
Individual protein	6
Organism	195
Protein-protein interaction	1
Single protein	1
Others	6
Phenotype	15
Non-molecular	5

Molecular-level activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT199	Individual protein	DNA polymerase kappa	Homo sapiens	Potency	n.a.	26679.5	nM	PubChem BioAssay data set
NPT483	Individual protein	Prelamin-A/C	Homo sapiens	Potency	=	354.8	nM	PubChem BioAssay data set
NPT484	Individual protein	Luciferin 4-monooxygenase	Photinus pyralis	Potency	n.a.	36125.4	nM	PubChem BioAssay data set
NPT20556	Single protein	Replicase polyprotein 1ab	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	16.62	%	DOI[10.6019/CHEMBL4495564]
NPT692	Individual protein	Histone deacetylase 6	Homo sapiens	Inhibition	=	-6.81	%	HDAC6 screening dataset using tau-based substrate in an enzymatic assay yields selective inhibitors and activators
NPT692	Individual protein	Histone deacetylase 6	Homo sapiens	Inhibition	=	-14.18	%	HDAC6 screening dataset using tau-based substrate in an enzymatic assay yields selective inhibitors and activators
NPT197	Protein-protein interaction	Menin/Histone-lysine N-methyltransferase MLL	Homo sapiens	Potency	=	39810.7	nM	PubChem BioAssay data set

In vitro activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT20555	Organism	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	-2.07	%	DOI[10.21203/rs.3.rs-23951/v1]
NPT20555	Organism	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	-0.02	%	DOI[10.6019/CHEMBL4495565]
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]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Hepatotoxicity (acute)	=	0.0	%	PMID[15646539]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Hepatotoxicity (moderate)	=	0.0	n.a.	PMID[15646539]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Hepatotoxicity (moderate)	=	0.0	%	PMID[15646539]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Hepatotoxicity (granulomatous hepatitis)	=	0.0	n.a.	PMID[15646539]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Hepatotoxicity (benign tumour)	=	0.0	n.a.	PMID[15646539]
NPT2	Others	Unspecified	n.a.	Potency	n.a.	21845.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	94.4	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	54873.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	10959.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	0.6	nM	PubChem BioAssay data set
NPT20596	Phenotype	Hepatotoxicity	n.a.	HepSE_bilirubinemia	=	0.0	n.a.	PMID[22194678]
NPT20596	Phenotype	Hepatotoxicity	n.a.	HepSE_cholecystitis	=	0.0	n.a.	PMID[22194678]
NPT20596	Phenotype	Hepatotoxicity	n.a.	HepSE_cholelithiasis	=	0.0	n.a.	PMID[22194678]
NPT20596	Phenotype	Hepatotoxicity	n.a.	HepSE_cirrhosis	=	0.0	n.a.	PMID[22194678]
NPT20596	Phenotype	Hepatotoxicity	n.a.	HepSE_hepatic failure	=	0.0	n.a.	PMID[22194678]
NPT20596	Phenotype	Hepatotoxicity	n.a.	HepSE_hepatic necrosis	=	0.0	n.a.	PMID[22194678]
NPT20596	Phenotype	Hepatotoxicity	n.a.	HepSE_hepatomegaly	=	0.0	n.a.	PMID[22194678]
NPT20596	Phenotype	Hepatotoxicity	n.a.	HepSE_jaundice	=	0.0	n.a.	PMID[22194678]
NPT20596	Phenotype	Hepatotoxicity	n.a.	HepSE_liver fatty	=	0.0	n.a.	PMID[22194678]
NPT20596	Phenotype	Hepatotoxicity	n.a.	HepSE_liver function tests abnormal	=	0.0	n.a.	PMID[22194678]
NPT20596	Phenotype	Hepatotoxicity	n.a.	HepSE_Combined Scores	=	0.0	n.a.	PMID[22194678]
NPT2	Others	Unspecified	n.a.	AC50	n.a.	35481.3	nM	PubChem BioAssay data set
NPT20596	Phenotype	Hepatotoxicity	n.a.	HepSE_liver disease	=	0.0	n.a.	PMID[22194678]

In vivo activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT20596	Phenotype	Hepatotoxicity	n.a.	HepSE_elevated liver function tests	=	0.0	n.a.	PMID[22194678]
NPT20596	Phenotype	Hepatotoxicity	n.a.	HepSE_hepatitis	=	0.0	n.a.	PMID[22194678]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALT	=	55.67	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALB	=	42700.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALP	=	354.33	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	AST	=	97.0	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	=	20000000.0	nM	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHLORIDE	=	107.0	mEq.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHOL	=	816.7	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CK	=	249.33	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CREAT	=	2.3	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	GLUC	=	1846.7	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LDH	=	286.33	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	=	142.3	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	POTASSIUM	=	7.13	mEq.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	SODIUM	=	150.03	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	=	64700.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	URATE	=	28.3	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	=	233.33	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYM	=	15317.33	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MONO	=	347.33	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTSG	=	1468.67	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	=	1.33	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	RBC	=	5740000.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HCT	=	36.9	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HGB	=	136700.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	WBC	=	17370.0	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	=	23.87	pg	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCHC	=	370300.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCV	=	64.37	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	=	8.33	%	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	=	1402670.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALT	=	59.0	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALB	=	41300.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALP	=	352.0	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	AST	=	100.33	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BUN	=	180.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CO2	=	26670000.0	nM	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHLORIDE	=	105.0	mEq.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHOL	=	633.3	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CK	=	312.67	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CREAT	=	1.7	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	GLUC	=	1520.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LDH	=	490.0	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LIPASE	=	8.0	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PHOS	=	132.7	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	POTASSIUM	=	6.29	mEq.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	SODIUM	=	147.27	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	=	62300.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	URATE	=	16.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	EOS	=	193.67	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYM	=	13973.67	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MONO	=	314.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTSG	=	1218.67	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	RBC	=	5880000.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HCT	=	36.53	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HGB	=	137300.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	WBC	=	15700.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYMLE	=	89.0	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCH	=	23.33	pg	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCHC	=	376000.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCV	=	62.13	fL	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTLE	=	7.67	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PLAT	=	1369330.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALT	=	64.5	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALB	=	40500.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALP	=	290.0	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	AST	=	190.0	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BUN	=	195.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CO2	=	24500000.0	nM	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHLORIDE	=	105.5	mEq.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHOL	=	1070.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CK	=	336.5	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	=	1495.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LDH	=	446.0	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LIPASE	=	8.5	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PHOS	=	134.5	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	POTASSIUM	=	6.05	mEq.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	SODIUM	=	147.25	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	=	61500.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	URATE	=	9.5	ug.mL-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	=	11188.5	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MONO	=	305.5	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTSG	=	3356.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	EOSLE	=	0.0	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	RBC	=	5200000.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HCT	=	31.8	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HGB	=	122500.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	WBC	=	14850.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYMLE	=	75.0	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCH	=	23.65	pg	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCHC	=	385000.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCV	=	61.4	fL	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTLE	=	23.0	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PLAT	=	1215500.0	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	ALB	=	42000.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALP	=	396.33	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	AST	=	124.0	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	=	28000000.0	nM	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHLORIDE	=	101.67	mEq.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHOL	=	820.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CK	=	177.33	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CREAT	=	1.6	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	GLUC	=	1663.3	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LDH	=	103.0	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	=	111.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	POTASSIUM	=	5.72	mEq.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	SODIUM	=	148.3	mEq.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BILI	=	1.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	URATE	=	7.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	EOS	=	114.67	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYM	=	5662.0	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	=	823.33	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	EOSLE	=	1.67	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	RBC	=	4960000.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HCT	=	32.13	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HGB	=	122300.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	WBC	=	6600.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYMLE	=	86.0	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCH	=	24.7	pg	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCHC	=	381700.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCV	=	64.73	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	=	12.33	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PLAT	=	1106000.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALT	=	51.5	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALB	=	43000.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALP	=	460.5	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	AST	=	147.0	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CO2	=	26500000.0	nM	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHOL	=	615.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CK	=	173.0	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	=	1610.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LDH	=	131.5	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LIPASE	=	7.5	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PHOS	=	126.0	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	=	148.4	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	URATE	=	13.5	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	EOS	=	321.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYM	=	13922.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTSG	=	2357.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	EOSLE	=	2.0	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	RBC	=	5710000.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HCT	=	35.9	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HGB	=	134500.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	WBC	=	16600.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYMLE	=	84.0	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCH	=	23.6	pg	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCHC	=	374500.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCV	=	62.95	fL	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTLE	=	14.0	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PLAT	=	1326000.0	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

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

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 NPC313303 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	47253
0.1-0.2	2405
0.2-0.3	172
0.3-0.4	21
0.4-0.5	3
0.5-0.6	2
0.6-0.7	0
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.5455	Remote Similarity	NPC326253
0.5455	Remote Similarity	NPC262962

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC313303 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	8382
0.1-0.2	696
0.2-0.3	57
0.3-0.4	10
0.4-0.5	2
0.5-0.6	1
0.6-0.7	0
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	1

Similarity Score	Similarity Level	Drug ID	Developmental Stage
1.0	High Similarity	NPD8558	Phase 4
0.5455	Remote Similarity	NPD7382	Phase 4

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