Details of the Drug ADMET Endpoint

General Information of Drug (ID: DMA5XGH)

• Drug Name: Isradipine
• Synonyms: Clivoten; DynaCirc; DynaCire; Dynacrine; Esradin; Icaz; Isradipin; Isradipino; Isradipinum; Isrodipine; Lomir; Prescal; Rebriden; DynaCire CR; Dynacirc CR; Isradipino [Spanish]; Isradipinum [Latin]; PN 205 033; PN 205 034; PN 205033; PN 205034; PN205033; PN205034; DynaCirc (TN); PN 200-110; PN 205-033; PN 205-034; PN-200110; Prescal (TN); Isradipine (USP/INN); Isradipine [USAN:INN:BAN]; PN-200-110; PN-205-033; PN-205-034; Isradipine, (R)-Isomer; Isradipine, (S)-Isomer; Isradipine, (+-)-Isomer; DynaCirc, Prescal, PN-200-110, Clivoten, Esradin, Isradipine; Isopropyl methyl (+-)-4-(4-benzofurazanyl)-1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylate; Isopropyl 4-(2,1,3-benzoxadiazol-4-yl)-1,4-dihydro-5-methoxycarbonyl-2,6-dimethyl-3-pyridinecarboxylate; Methyl 1-methylethyl 4-(2,1,3-benzoxadiazol-4-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate; O5-methyl O3-propan-2-yl 4-(2,1,3-benzoxadiazol-7-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate; (+-)-Isradipine; (+/-)-Isradipine; 2,1,3-Benzoxadiazole, 3,5-pyridinedicarboxylic acid deriv.; 3,5-Pyridinedicarboxylic acid, 4-(2,1,3-benzoxadiazol-4-yl)-1,4-dihydro-2,6-dimethyl-, 3-methyl 5-(1-methylethyl) ester; 3,5-Pyridinedicarboxylic acid, 4-(2,1,3-benzoxadiazol-4-yl)-1,4-dihydro-2,6-dimethyl-, methyl 1-methylethyl ester; 3,5-Pyridinedicarboxylic acid, 4-(2,1,3-benzoxadiazol-4-yl)-1,4-dihydro-2,6-dimethyl-, methyl 1-methylethyl ester (9CI); 3,5-Pyridinedicarboxylic acid, 4-(4-benzofurazanyl)-1,4-dihydro-2,6-dimethyl-, methyl 1-methylethyl ester; 3-O-methyl 5-O-propan-2-yl 4-(2,1,3-benzoxadiazol-4-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate; 4-(2,1,3-Benzooxadiazol-4-yl)-2.6-dimethyl-1,4-dihydro-3-isopropyloxycarbonylpyridine-5-carboxylic Acid Methyl Ester; 4-(4-Benzofurazanyl)-1,-4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylic acid methyl 1-methhylethyl ester; 4-(4-Benzofurazanyl)-1,-4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylic acid methyl 1-methylethyl ester; 4-(4-Benzofurazanyl)-1,4-dihydro-2,-6-dimethyl-3,5-pyridinedicarboxylic acid methyl 1-methylethyl ester
• Therapeutic Class: Antihypertensive Agents
• Drug Type: Small molecular drug

Basic Physicochemical Property

EndPoint; Value; Percentile; Histogram; Molecular Weight (MW); 371.39; 59.32%; Number of Atoms (nAtom); 27; 64.45%; Number of Heteroatoms (nHet); 8; 74.78%; Number of Rings (nRing); 3; 64.07%; Number of Rotatable Bonds (nRot); 4; 53.86%; Number of Hydrogen Bond Acceptors (HBA); 8; 90.27%; Number of Hydrogen Bond Donors (HBD); 1; 47.86%; Topological Polar Surface Area (TPSA); 103.55; 75.43%; n-Octanol/Water Partition Coefficient (SlogP); 2.58; 45.71%

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	NA	NA		ⓘ
Absorption	Lipophilicity & Solubility	Hydration Free Energy	NA	NA		ⓘ
Absorption	Lipophilicity & Solubility	Lipophilicity	NA	NA		ⓘ
Absorption	Lipophilicity & Solubility	Solubility	NA	NA		ⓘ
Distribution	Protein Binding	PPB	NA	NA		ⓘ
Distribution	Tissue Distribution	VDss	0.18	55.68%		ⓘ
Distribution	Tissue Distribution	PPBR	NA	NA		ⓘ
Excretion	Clearance & Half-life	T1/2	3.3	37.66%		ⓘ
Excretion	Clearance & Half-life	MRT	1	13.69%		ⓘ
Excretion	Clearance & Half-life	logCL(ml/min/k)	NA	NA		ⓘ
Excretion	Clearance & Half-life	Clearance	NA	NA		ⓘ
Toxicity	Acute & Repeated Dose	Acute oral toxicity	216	20.3%		ⓘ
Toxicity	Acute & Repeated Dose	FDAMDD	3.35	86.46%		ⓘ
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%	0	●	28.91%	ⓘ
Absorption	Oral Bioavailability	F20%	0	●	21.36%	ⓘ
Absorption	Oral Bioavailability	Bioavailability	0	●	22.53%	ⓘ
Absorption	Permeability	HIA	NA	●	NA	ⓘ
Absorption	Permeability	MDCK	NA	●	NA	ⓘ
Absorption	Permeability	PAMPA	NA	●	NA	ⓘ
Distribution	Tissue Distribution	BBB	NA	●	NA	ⓘ
Metabolism	CYP450 Enzymes	CYP3A4 inhibitor	1	●	17.55%	ⓘ
Metabolism	CYP450 Enzymes	CYP2C9 inhibitor	1	●	18.35%	ⓘ
Metabolism	CYP450 Enzymes	CYP2C19 inhibitor	1	●	21.92%	ⓘ
Metabolism	CYP450 Enzymes	CYP2D6 inhibitor	0	●	70.02%	ⓘ
Metabolism	CYP450 Enzymes	CYP3A4 substrate	1	●	55.7%	ⓘ
Metabolism	CYP450 Enzymes	CYP2D6 substrate	0	●	66.54%	ⓘ
Metabolism	CYP450 Enzymes	CYP1A2 inhibitor	NA	●	NA	ⓘ
Metabolism	CYP450 Enzymes	CYP2B6 inhibitor	NA	●	NA	ⓘ
Metabolism	CYP450 Enzymes	CYP1A2 substrate	NA	●	NA	ⓘ
Metabolism	CYP450 Enzymes	CYP2B6 substrate	NA	●	NA	ⓘ
Metabolism	CYP450 Enzymes	CYP2C9 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	0	●	43.38%	ⓘ
Excretion	Transporters	OATP1B1 inhibitor	NA	●	NA	ⓘ
Excretion	Transporters	OATP1B3 inhibitor	NA	●	NA	ⓘ
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	MMP	0	●	83.73%	ⓘ
Toxicity	Cellular Toxicity	Hemolytic toxicity	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	0	●	88.77%	ⓘ
Toxicity	Endocrine Disruption	ER-LBD	0	●	87.41%	ⓘ
Toxicity	Endocrine Disruption	Aromatase	0	●	85.82%	ⓘ
Toxicity	Endocrine Disruption	AhR	1	●	9.92%	ⓘ
Toxicity	Endocrine Disruption	ARE	0	●	80.89%	ⓘ
Toxicity	Endocrine Disruption	ATAD5	0	●	94.42%	ⓘ
Toxicity	Endocrine Disruption	HSE	0	●	94.78%	ⓘ
Toxicity	Endocrine Disruption	p53	0	●	91.23%	ⓘ
Toxicity	Endocrine Disruption	PPAR-γ	0	●	90.88%	ⓘ
Toxicity	Endocrine Disruption	ER	NA	●	NA	ⓘ
Toxicity	Endocrine Disruption	AR-LBD	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	Nephrotoxicity	0	●	72.91%	ⓘ
Toxicity	Organ Toxicity	Respiratory toxicity	NA	●	NA	ⓘ
Toxicity	Organ Toxicity	Ototoxicity	NA	●	NA	ⓘ
Toxicity	Photoinduced Toxicity	Photoinduced toxicity	NA	●	NA	ⓘ
Toxicity	Photoinduced Toxicity	Phototoxicity	NA	●	NA	ⓘ
Toxicity	Photoinduced Toxicity	Photoallergy	NA	●	NA	ⓘ
Toxicity	Reproductive Toxicity	Reproductive toxicity	NA	●	NA	ⓘ
Toxicity	Skin & Eye Toxicity	Eye corrosion	0	●	93.33%	ⓘ
Toxicity	Skin & Eye Toxicity	Eye irritation	0	●	72.82%	ⓘ
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	ⓘ