Details of the Drug ADMET Endpoint

General Information of Drug (ID: DMREUQ6)

• Drug Name: Valsartan
• Synonyms: valsartan; 137862-53-4; Diovan; Tareg; Provas; L-Valsartan; CGP 48933; Exforge; CGP-48933; (S)-2-(N-((2'-(1H-Tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)pentanamido)-3-methylbutanoic acid; UNII-80M03YXJ7I; N-(p-(o-1H-Tetrazol-5-ylphenyl)benzyl)-N-valeryl-L-valine; CHEMBL1069; 80M03YXJ7I; CHEBI:9927; C24H29N5O3; (2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid; N-(1-oxopentyl)-N-[[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-L-valine; 137863-60-6; AK-58790; Kalpress; Miten; Nisis; Diovan; Vals; Valsarran; Walsartan; Aventis brand of valsartan; CEPA brand of valsartan; Esteve brand of valsartan; Lacer brand of valsartan; Novartis brand of valsartan; Sanol brand of valsartan; Schwarz brand of valsartan; Diovan (TN); Diovan, Valsartan; Valsartan [USAN:INN]; Valtan (TN); Valzaar (TN); Valsartan (JAN/USAN/INN); N-valeryl-N-((2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl)valine; N-pentanoyl-N-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-L-valine; N-pentanoyl-N-{[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}-L-valine; L-Valine, N-(1-oxopentyl)-N-[[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-(9CI); (S)-N-valeryl-N-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]-methyl}-valine; (s)-2-(n-((2'-(1h-tetrazol-5-yl)biphenyl-4-yl)methyl)pentanamido)-3-methylbutanoic acid; [3H]valsartan
• Therapeutic Class: Antihypertensive Agents
• Drug Type: Small molecular drug

Basic Physicochemical Property

EndPoint; Value; Percentile; Histogram; Molecular Weight (MW); 435.53; 75.76%; Number of Atoms (nAtom); 32; 80.71%; Number of Heteroatoms (nHet); 8; 74.78%; Number of Rings (nRing); 3; 64.07%; Number of Rotatable Bonds (nRot); 10; 91.82%; Number of Hydrogen Bond Acceptors (HBA); 5; 67.49%; Number of Hydrogen Bond Donors (HBD); 2; 73.71%; Topological Polar Surface Area (TPSA); 112.07; 80.37%; n-Octanol/Water Partition Coefficient (SlogP); 4.16; 76.37%

ADMET Endpoint Atlas of This Drug

ADMET Endpoint Overview

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ADMET Regression Property

ADMET Type	Classification	Endpoint	Value	Percentile	Histogram	Info
Absorption	Oral Bioavailability	Caco-2	-6.3	5.05%		ⓘ
Absorption	Lipophilicity & Solubility	Hydration Free Energy	NA	NA		ⓘ
Absorption	Lipophilicity & Solubility	Lipophilicity	NA	NA		ⓘ
Absorption	Lipophilicity & Solubility	Solubility	-2.74	45.14%		ⓘ
Distribution	Protein Binding	PPB	0.95	64.85%		ⓘ
Distribution	Tissue Distribution	VDss	-0.66	13.44%		ⓘ
Distribution	Tissue Distribution	PPBR	99.78	92.05%		ⓘ
Excretion	Clearance & Half-life	T1/2	6.72	55.58%		ⓘ
Excretion	Clearance & Half-life	MRT	NA	NA		ⓘ
Excretion	Clearance & Half-life	logCL(ml/min/k)	NA	NA		ⓘ
Excretion	Clearance & Half-life	Clearance	3	13.33%		ⓘ
Toxicity	Acute & Repeated Dose	Acute oral toxicity	NA	NA		ⓘ
Toxicity	Acute & Repeated Dose	FDAMDD	NA	NA		ⓘ
Toxicity	Carcinogenicity	Mouse carcinogenicity	NA	NA		ⓘ
Toxicity	Carcinogenicity	Rat carcinogenicity	NA	NA		ⓘ
Toxicity	Ecotoxicity	T. pyriformis toxicity	NA	NA		ⓘ
Toxicity	Ecotoxicity	BCF	NA	NA		ⓘ
Toxicity	Organ Toxicity	Neurotoxicity	NA	NA		ⓘ

ADMET Classification Property

ADMET Type	Classification	Endpoint	Value	Sign	Proportion	Info
Absorption	Oral Bioavailability	F50%	0	●	41.21%	ⓘ
Absorption	Oral Bioavailability	F30%	1	●	71.09%	ⓘ
Absorption	Oral Bioavailability	F20%	1	●	78.64%	ⓘ
Absorption	Oral Bioavailability	Bioavailability	1	●	77.47%	ⓘ
Absorption	Permeability	PAMPA	1	●	62.23%	ⓘ
Absorption	Permeability	HIA	NA	●	NA	ⓘ
Absorption	Permeability	MDCK	NA	●	NA	ⓘ
Distribution	Tissue Distribution	BBB	NA	●	NA	ⓘ
Metabolism	CYP450 Enzymes	CYP3A4 substrate	0	●	44.3%	ⓘ
Metabolism	CYP450 Enzymes	CYP2C9 substrate	1	●	32.93%	ⓘ
Metabolism	CYP450 Enzymes	CYP2D6 substrate	0	●	66.54%	ⓘ
Metabolism	CYP450 Enzymes	CYP1A2 inhibitor	NA	●	NA	ⓘ
Metabolism	CYP450 Enzymes	CYP3A4 inhibitor	NA	●	NA	ⓘ
Metabolism	CYP450 Enzymes	CYP2B6 inhibitor	NA	●	NA	ⓘ
Metabolism	CYP450 Enzymes	CYP2C9 inhibitor	NA	●	NA	ⓘ
Metabolism	CYP450 Enzymes	CYP2C19 inhibitor	NA	●	NA	ⓘ
Metabolism	CYP450 Enzymes	CYP2D6 inhibitor	NA	●	NA	ⓘ
Metabolism	CYP450 Enzymes	CYP1A2 substrate	NA	●	NA	ⓘ
Metabolism	CYP450 Enzymes	CYP2B6 substrate	NA	●	NA	ⓘ
Metabolism	CYP450 Enzymes	CYP2C19 substrate	NA	●	NA	ⓘ
Metabolism	CYP450 Enzymes	CYP2C9i inhibitor	NA	●	NA	ⓘ
Metabolism	Hepatic Stability	HLM	NA	●	NA	ⓘ
Metabolism	Hepatic Stability	RLM	NA	●	NA	ⓘ
Metabolism	Hepatic Stability	UGT substrate	NA	●	NA	ⓘ
Excretion	Clearance & Half-life	CLp	1	●	93.54%	ⓘ
Excretion	Clearance & Half-life	CLr	1	●	56.62%	ⓘ
Excretion	Transporters	OATP1B1 inhibitor	1	●	90.71%	ⓘ
Excretion	Transporters	OATP1B3 inhibitor	1	●	93.59%	ⓘ
Excretion	Transporters	OATP2B1 inhibitor	NA	●	NA	ⓘ
Excretion	Transporters	OCT1 inhibitor	NA	●	NA	ⓘ
Excretion	Transporters	OCT2 inhibitor	NA	●	NA	ⓘ
Excretion	Transporters	BCRP inhibitor	NA	●	NA	ⓘ
Excretion	Transporters	BSEP inhibitor	NA	●	NA	ⓘ
Excretion	Transporters	MATE1 inhibitor	NA	●	NA	ⓘ
Excretion	Transporters	P-gp inhibitor	NA	●	NA	ⓘ
Excretion	Transporters	P-gp substrate	NA	●	NA	ⓘ
Toxicity	Acute & Repeated Dose	Repeated dose toxicity	NA	●	NA	ⓘ
Toxicity	Carcinogenicity	Rodents carcinogenicity	NA	●	NA	ⓘ
Toxicity	Cardiotoxicity	hERG(1μM)	NA	●	NA	ⓘ
Toxicity	Cardiotoxicity	hERG(10μM)	NA	●	NA	ⓘ
Toxicity	Cardiotoxicity	hERG(30μM)	NA	●	NA	ⓘ
Toxicity	Cardiotoxicity	hERG(<1μM >10μM)	NA	●	NA	ⓘ
Toxicity	Cardiotoxicity	hERG(<10μM >30μM)	NA	●	NA	ⓘ
Toxicity	Cellular Toxicity	Mitochondrial toxicity	0	●	76.99%	ⓘ
Toxicity	Cellular Toxicity	Hemolytic toxicity	NA	●	NA	ⓘ
Toxicity	Cellular Toxicity	MMP	NA	●	NA	ⓘ
Toxicity	Cellular Toxicity	Lysosomal toxicity (Phospholipidosis)	NA	●	NA	ⓘ
Toxicity	Cytotoxicity	RPMI_8226 Immunitoxicity	NA	●	NA	ⓘ
Toxicity	Cytotoxicity	HEK293	NA	●	NA	ⓘ
Toxicity	Cytotoxicity	NIH3T3	NA	●	NA	ⓘ
Toxicity	Cytotoxicity	CRL-7250	NA	●	NA	ⓘ
Toxicity	Ecotoxicity	Honey bee toxicity	NA	●	NA	ⓘ
Toxicity	Ecotoxicity	Avian toxicity (Colinus virginanus)	NA	●	NA	ⓘ
Toxicity	Ecotoxicity	Avian toxicity (Anas platyrhynchos)	NA	●	NA	ⓘ
Toxicity	Ecotoxicity	P. subcapitata toxicity	NA	●	NA	ⓘ
Toxicity	Ecotoxicity	Crustaceans toxicity	NA	●	NA	ⓘ
Toxicity	Ecotoxicity	D. magna toxicity	NA	●	NA	ⓘ
Toxicity	Ecotoxicity	Fish toxicity	NA	●	NA	ⓘ
Toxicity	Ecotoxicity	Fathead minnow toxicity	NA	●	NA	ⓘ
Toxicity	Ecotoxicity	Bluegill sunfish toxicity	NA	●	NA	ⓘ
Toxicity	Ecotoxicity	Rainbow trout toxicity	NA	●	NA	ⓘ
Toxicity	Ecotoxicity	Sheepshead minnow toxicity	NA	●	NA	ⓘ
Toxicity	Ecotoxicity	Biodegradability	NA	●	NA	ⓘ
Toxicity	Endocrine Disruption	AR	NA	●	NA	ⓘ
Toxicity	Endocrine Disruption	ER	NA	●	NA	ⓘ
Toxicity	Endocrine Disruption	AR-LBD	NA	●	NA	ⓘ
Toxicity	Endocrine Disruption	ER-LBD	NA	●	NA	ⓘ
Toxicity	Endocrine Disruption	Aromatase	NA	●	NA	ⓘ
Toxicity	Endocrine Disruption	AhR	NA	●	NA	ⓘ
Toxicity	Endocrine Disruption	ARE	NA	●	NA	ⓘ
Toxicity	Endocrine Disruption	ATAD5	NA	●	NA	ⓘ
Toxicity	Endocrine Disruption	HSE	NA	●	NA	ⓘ
Toxicity	Endocrine Disruption	p53	NA	●	NA	ⓘ
Toxicity	Endocrine Disruption	PPAR-γ	NA	●	NA	ⓘ
Toxicity	Endocrine Disruption	TR	NA	●	NA	ⓘ
Toxicity	Endocrine Disruption	GR	NA	●	NA	ⓘ
Toxicity	Genotoxicity	Ames mutagenesis	NA	●	NA	ⓘ
Toxicity	Genotoxicity	Micronucleus	NA	●	NA	ⓘ
Toxicity	Organ Toxicity	DILI	1	●	55.48%	ⓘ
Toxicity	Organ Toxicity	Respiratory toxicity	NA	●	NA	ⓘ
Toxicity	Organ Toxicity	Nephrotoxicity	NA	●	NA	ⓘ
Toxicity	Organ Toxicity	Ototoxicity	NA	●	NA	ⓘ
Toxicity	Photoinduced Toxicity	Photoinduced toxicity	1	●	44.75%	ⓘ
Toxicity	Photoinduced Toxicity	Photoallergy	1	●	41.65%	ⓘ
Toxicity	Photoinduced Toxicity	Phototoxicity	NA	●	NA	ⓘ
Toxicity	Reproductive Toxicity	Reproductive toxicity	NA	●	NA	ⓘ
Toxicity	Skin & Eye Toxicity	Eye corrosion	NA	●	NA	ⓘ
Toxicity	Skin & Eye Toxicity	Eye irritation	NA	●	NA	ⓘ
Toxicity	Skin & Eye Toxicity	Skin corrosion	NA	●	NA	ⓘ
Toxicity	Skin & Eye Toxicity	Skin irritation	NA	●	NA	ⓘ
Toxicity	Skin & Eye Toxicity	Skin sensitisation	NA	●	NA	ⓘ
Toxicity	Skin & Eye Toxicity	Acute dermal toxicity	NA	●	NA	ⓘ
Toxicity	Skin & Eye Toxicity	HaCaT dermatotoxicity	NA	●	NA	ⓘ