Details of the Drug ADMET Endpoint

General Information of Drug (ID: DMMZSXQ)

• Drug Name: Azathioprine
• Synonyms: Azamun; Azanin; Azasan; Azathioprin; Azathioprinum; Azathiopurine; Azatioprin; Azatioprina; Azothioprine; Ccucol; Cytostatics; Immuran; Imuran; Imurek; Imurel; Methylnitroimidazolylmercaptopurine; Muran; Azamun [Czech]; Azathioprine sodium; Azatiopr in; A 4638; BW 57322; Azamun (TN); Azasan (TN); Azathioprinum [INN-Latin]; Azatioprina [INN-Spanish]; BW 57-322; Imuran (TN); Imurel (TN); [Methyl(nitroimidazolyl)mercaptopurine]; AI-981/34845012; BW-57-322; Azathioprine (JP15/USP/INN); Azathioprine [USAN:INN:BAN:JAN]; B. W. 57-322; Thiopurine 6-(1-methyl-4-nitroimidazol-5-yl); Azasan, Imuran, Azamun, BW-57-322, NSC-39084, Azathioprine; 6-((1-Methyl-4-nitro-1H-imidazol-5-yl)thio)-1H-purine; 6-((1-Methyl-4-nitroimidazol-5-yl)thio)purine; 6-(1'-Methyl-4'-nitro-5'-imidazolyl)-mercaptopurine; 6-(1'-Methyl-4'-nitro-5'-imidazolyl)mercaptopurine; 6-(1-Methyl-4-nitroimidazol-5-yl)thiopurine; 6-(1-Methyl-4-nitroimidazol-5-ylthio)purin; 6-(1-Methyl-4-nitroimidazol-5-ylthio)purin [Czech]; 6-(1-Methyl-p-nitro-5-imidazolyl)-thiopurine; 6-(1-Methyl-p-nitro-5-imidazolyl)thiopurine; 6-(3-Methyl-5-nitro-3H-imidazol-4-ylsulfanyl)-7H-purine; 6-(3-methyl-5-nitroimidazol-4-yl)sulfanyl-7H-purine; 6-(Methyl-p-nitro-5-imidazolyl)-thiopurine; 6-(Methyl-p-nitro-5-imidazolyl)thiopurine; 6-({4-nitro-1-methyl-1H-imidazol-5-yl}sulfanyl)-7H-purine; 6-1'-Methyl,4'-nitro,5'-imidazolyl mercaptopurine; 6-[(1-Methyl-4-nitroimidazol-5-yl)-thio] purine; 6-[(1-Methyl-4-nitroimidazol-5-yl)thio]purine; 6-[(1-methyl-4-nitro-1H-imidazol-5-yl)sulfanyl]-7H-purine; 6-[(1-methyl-4-nitro-1H-imidazol-5-yl)thio]-1H-Purine; 6-[(1-methyl-4-nitro-1H-imidazol-5-yl)thio]-7H-purine; 6-[(1-methyl-4-nitro-1H-imidazol-5-yl)thio]-9H-purine
• Therapeutic Class: Immunosuppressive Agents
• Drug Type: Small molecular drug

Basic Physicochemical Property

EndPoint; Value; Percentile; Histogram; Molecular Weight (MW); 277.27; 31.96%; Number of Atoms (nAtom); 19; 32.47%; Number of Heteroatoms (nHet); 10; 86.63%; Number of Rings (nRing); 3; 64.07%; Number of Rotatable Bonds (nRot); 3; 41.43%; Number of Hydrogen Bond Acceptors (HBA); 8; 90.27%; Number of Hydrogen Bond Donors (HBD); 1; 47.86%; Topological Polar Surface Area (TPSA); 115.42; 81.84%; n-Octanol/Water Partition Coefficient (SlogP); 1.15; 24.26%

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	0.19	12.14%		ⓘ
Absorption	Lipophilicity & Solubility	Solubility	-3.21	37.1%		ⓘ
Distribution	Protein Binding	PPB	0.3	16.59%		ⓘ
Distribution	Tissue Distribution	VDss	-0.09	39.44%		ⓘ
Distribution	Tissue Distribution	PPBR	67.63	20.18%		ⓘ
Excretion	Clearance & Half-life	T1/2	NA	NA		ⓘ
Excretion	Clearance & Half-life	MRT	NA	NA		ⓘ
Excretion	Clearance & Half-life	logCL(ml/min/k)	1.76	98.52%		ⓘ
Excretion	Clearance & Half-life	Clearance	NA	NA		ⓘ
Toxicity	Acute & Repeated Dose	Acute oral toxicity	NA	NA		ⓘ
Toxicity	Acute & Repeated Dose	FDAMDD	1.74	45.84%		ⓘ
Toxicity	Carcinogenicity	Mouse carcinogenicity	1.49	80.6%		ⓘ
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%	1	●	58.79%	ⓘ
Absorption	Oral Bioavailability	F30%	1	●	71.09%	ⓘ
Absorption	Oral Bioavailability	F20%	1	●	78.64%	ⓘ
Absorption	Oral Bioavailability	Bioavailability	1	●	77.47%	ⓘ
Absorption	Permeability	HIA	NA	●	NA	ⓘ
Absorption	Permeability	MDCK	NA	●	NA	ⓘ
Absorption	Permeability	PAMPA	NA	●	NA	ⓘ
Distribution	Tissue Distribution	BBB	NA	●	NA	ⓘ
Metabolism	CYP450 Enzymes	CYP1A2 inhibitor	0	●	60.67%	ⓘ
Metabolism	CYP450 Enzymes	CYP3A4 inhibitor	0	●	82.45%	ⓘ
Metabolism	CYP450 Enzymes	CYP2C9 inhibitor	0	●	81.65%	ⓘ
Metabolism	CYP450 Enzymes	CYP2C19 inhibitor	0	●	78.08%	ⓘ
Metabolism	CYP450 Enzymes	CYP2D6 inhibitor	0	●	70.02%	ⓘ
Metabolism	CYP450 Enzymes	CYP2D6 substrate	0	●	66.54%	ⓘ
Metabolism	CYP450 Enzymes	CYP2C9i inhibitor	0	●	80.43%	ⓘ
Metabolism	CYP450 Enzymes	CYP2B6 inhibitor	NA	●	NA	ⓘ
Metabolism	CYP450 Enzymes	CYP1A2 substrate	NA	●	NA	ⓘ
Metabolism	CYP450 Enzymes	CYP3A4 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	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	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	1	●	37.1%	ⓘ
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	NA	●	NA	ⓘ
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	1	●	29.73%	ⓘ
Toxicity	Genotoxicity	Micronucleus	1	●	56.2%	ⓘ
Toxicity	Organ Toxicity	DILI	1	●	55.48%	ⓘ
Toxicity	Organ Toxicity	Respiratory toxicity	1	●	89.23%	ⓘ
Toxicity	Organ Toxicity	Nephrotoxicity	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	Skin irritation	1	●	68.36%	ⓘ
Toxicity	Skin & Eye Toxicity	Eye irritation	NA	●	NA	ⓘ
Toxicity	Skin & Eye Toxicity	Skin corrosion	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	ⓘ