Details of the Drug ADMET Endpoint

General Information of Drug (ID: DMDCM9A)

• Drug Name: IMT-002
• Synonyms: 2799-15-7; D-alpha-Methyl DOPA; D-Methyldopa; (2R)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid; Methyldopa, D-; (R)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid; 8K91SZC8W9; 3-Hydroxy-alpha-Methyl-D-Tyrosine; L-Methyldopa; (+)-alpha-Methyldopa; UNII-8K91SZC8W9; CAS-555-30-6; D-(3,4-Dihydroxyphenyl)-2-methylalanine; Lopac-M-129; D- alpha -Methyl DOPA; Lopac-M-7277; D-3-(3,4-Dihydroxyphenyl)-2-methylalanine; D-.ALPHA.-METHYLDOPA; SCHEMBL1321546; CHEMBL1452561; METHYLDOPA ANHYDROUS, D-; (+)-.ALPHA.-METHYLDOPA; DTXSID50859484; IMT-002; AKOS030242221; NCGC00015631-01; NCGC00015631-02; NCGC00016510-01; NCGC00016510-02; NCGC00016510-03; NCGC00094724-01; NCGC00094724-02; METHYLDOPA IMPURITY D [EP IMPURITY]; D-TYROSINE, 3-HYDROXY-.ALPHA.-METHYL-; EN300-225307; Alanine, 3-(3,4-dihydroxyphenyl)-2-methyl-, D-; J-016939; Q27270669; D-.ALPHA.-METHYL-3-(3,4-DIHYDROXYPHENYL)ALANINE; Z1508927176; (2R)-2-amino-3-(3,4-dihydroxyphenyl)-2-methyl-propanoic acid; (2R)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoicacid
• Drug Type: Small molecule

Basic Physicochemical Property

EndPoint; Value; Percentile; Histogram; Molecular Weight (MW); 211.22; 17.01%; Number of Atoms (nAtom); 15; 19.63%; Number of Heteroatoms (nHet); 5; 44.42%; Number of Rings (nRing); 1; 21.11%; Number of Rotatable Bonds (nRot); 3; 41.43%; Number of Hydrogen Bond Acceptors (HBA); 4; 54.46%; Number of Hydrogen Bond Donors (HBD); 4; 92.4%; Topological Polar Surface Area (TPSA); 103.78; 75.68%; n-Octanol/Water Partition Coefficient (SlogP); 0.44; 16.88%

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	0.2	12.08%		ⓘ
Distribution	Tissue Distribution	VDss	NA	NA		ⓘ
Distribution	Tissue Distribution	PPBR	NA	NA		ⓘ
Excretion	Clearance & Half-life	T1/2	NA	NA		ⓘ
Excretion	Clearance & Half-life	MRT	NA	NA		ⓘ
Excretion	Clearance & Half-life	logCL(ml/min/k)	NA	NA		ⓘ
Excretion	Clearance & Half-life	Clearance	NA	NA		ⓘ
Toxicity	Acute & Repeated Dose	Acute oral toxicity	5338.96	86.51%		ⓘ
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	NA	●	NA	ⓘ
Absorption	Permeability	PAMPA	1	●	62.23%	ⓘ
Absorption	Permeability	HIA	NA	●	NA	ⓘ
Absorption	Permeability	MDCK	NA	●	NA	ⓘ
Distribution	Tissue Distribution	BBB	0	●	30.27%	ⓘ
Metabolism	CYP450 Enzymes	CYP1A2 inhibitor	0	●	60.67%	ⓘ
Metabolism	CYP450 Enzymes	CYP3A4 inhibitor	1	●	17.55%	ⓘ
Metabolism	CYP450 Enzymes	CYP2B6 inhibitor	0	●	63.39%	ⓘ
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	CYP1A2 substrate	1	●	64%	ⓘ
Metabolism	CYP450 Enzymes	CYP2D6 substrate	1	●	33.46%	ⓘ
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	CYP450 Enzymes	CYP2C9i inhibitor	NA	●	NA	ⓘ
Metabolism	Hepatic Stability	UGT substrate	1	●	40.52%	ⓘ
Metabolism	Hepatic Stability	HLM	NA	●	NA	ⓘ
Metabolism	Hepatic Stability	RLM	NA	●	NA	ⓘ
Excretion	Clearance & Half-life	CLp	1	●	93.54%	ⓘ
Excretion	Clearance & Half-life	CLr	NA	●	NA	ⓘ
Excretion	Transporters	OCT2 inhibitor	0	●	63.03%	ⓘ
Excretion	Transporters	BCRP inhibitor	0	●	53.69%	ⓘ
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	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	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	Biodegradability	0	●	46.67%	ⓘ
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	Endocrine Disruption	TR	0	●	90.89%	ⓘ
Toxicity	Endocrine Disruption	GR	0	●	89.37%	ⓘ
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	Genotoxicity	Ames mutagenesis	0	●	70.27%	ⓘ
Toxicity	Genotoxicity	Micronucleus	NA	●	NA	ⓘ
Toxicity	Organ Toxicity	DILI	1	●	55.48%	ⓘ
Toxicity	Organ Toxicity	Respiratory toxicity	1	●	89.23%	ⓘ
Toxicity	Organ Toxicity	Nephrotoxicity	0	●	72.91%	ⓘ
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	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	ⓘ