Details of the Drug ADMET Endpoint

General Information of Drug (ID: DMPGUCF)

• Drug Name: Dopamine
• Synonyms: Dopamin; Dopamina; Dopaminum; Dophamine; Hydroxytyramin; Hydroxytyramine; Intropin; LDP; Oxytyramine; Revimine; ASL 279; IP 498; Dopamina [INN-Spanish]; Dopamine (INN); Dopamine [INN:BAN]; Dopaminum [INN-Latin]; L-DOPAMINE; M-Hydroxytyramine hydrochloride; Medopa (TN); Intropin [*hydrochloride*]; KW-3-060; Beta-(3,4-Dihydroxyphenyl)ethylamine hydrochloride; Dopamine (USAN)(*hydrochloride*); A-(3,4-Dihydroxyphenyl)-b-aminoethane; Alpha-(3,4-Dihydroxyphenyl)-beta-aminoethane; Pyrocatechol, 4-(2-aminoethyl)-(8CI); Pyrocatechol, 4-(2-aminoethyl)-, hydrochloride; (3H)-Dopamine; 1,2-Benzenediol, 4-(2-aminoethyl)-(9CI); 1,2-Benzenediol, 4-(2-aminoethyl)-, hydrochloride; 1,2-Benzenediol, 4-(2-aminoethyl)-, labeled with tritium; 153C5321-5FEE-4B0B-8925-F388F0EEEBD1; 2-(3,4-dihydroxyphenyl)ethylamine; 2-benzenediol; 3,4-Dihydroxyphenethylamine hydrochloride; 3,4-Dihydroxyphenylethylamine; 3,4-dihydroxyphenethylamine; 3-Hydroxtyramine; 3-Hydroxytyramine; 3-Hydroxytyramine Hydrobromide; 3-Hydroxytyramine hydrochloride; 4-(2-Aminoethyl)-1; 4-(2-Aminoethyl)-1,2-benzenediol; 4-(2-Aminoethyl)-1,2-bezenediol; 4-(2-Aminoethyl)benzene-1,2-diol; 4-(2-Aminoethyl)catechol; 4-(2-Aminoethyl)pyrocatechol; 4-(2-Aminoethyl)pyrocatechol hydrochloride; 4-(2-aminoethyl)-pyrocatechol
• Therapeutic Class: Cardiotonic Agents
• Drug Type: Small molecular drug

Basic Physicochemical Property

EndPoint; Value; Percentile; Histogram; Molecular Weight (MW); 153.18; 7.45%; Number of Atoms (nAtom); 11; 9.69%; Number of Heteroatoms (nHet); 3; 20.48%; Number of Rings (nRing); 1; 21.11%; Number of Rotatable Bonds (nRot); 2; 29.59%; Number of Hydrogen Bond Acceptors (HBA); 3; 38.44%; Number of Hydrogen Bond Donors (HBD); 3; 86.25%; Topological Polar Surface Area (TPSA); 66.48; 44.88%; n-Octanol/Water Partition Coefficient (SlogP); 0.6; 18.43%

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	-4.87	50.79%		ⓘ
Absorption	Lipophilicity & Solubility	Hydration Free Energy	NA	NA		ⓘ
Absorption	Lipophilicity & Solubility	Lipophilicity	NA	NA		ⓘ
Absorption	Lipophilicity & Solubility	Solubility	0.12	84.89%		ⓘ
Distribution	Protein Binding	PPB	0.1	7.21%		ⓘ
Distribution	Tissue Distribution	VDss	-0.13	36.88%		ⓘ
Distribution	Tissue Distribution	PPBR	NA	NA		ⓘ
Excretion	Clearance & Half-life	T1/2	0.42	2.69%		ⓘ
Excretion	Clearance & Half-life	MRT	0.19	1.66%		ⓘ
Excretion	Clearance & Half-life	logCL(ml/min/k)	1.82	99.19%		ⓘ
Excretion	Clearance & Half-life	Clearance	NA	NA		ⓘ
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%	1	●	58.79%	ⓘ
Absorption	Oral Bioavailability	F30%	1	●	71.09%	ⓘ
Absorption	Oral Bioavailability	F20%	1	●	78.64%	ⓘ
Absorption	Oral Bioavailability	Bioavailability	NA	●	NA	ⓘ
Absorption	Permeability	HIA	NA	●	NA	ⓘ
Absorption	Permeability	MDCK	NA	●	NA	ⓘ
Absorption	Permeability	PAMPA	NA	●	NA	ⓘ
Distribution	Tissue Distribution	BBB	0	●	30.27%	ⓘ
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	CYP1A2 substrate	1	●	64%	ⓘ
Metabolism	CYP450 Enzymes	CYP2C9 substrate	1	●	32.93%	ⓘ
Metabolism	CYP450 Enzymes	CYP2C19 substrate	1	●	61.97%	ⓘ
Metabolism	CYP450 Enzymes	CYP2D6 substrate	1	●	33.46%	ⓘ
Metabolism	CYP450 Enzymes	CYP2B6 inhibitor	NA	●	NA	ⓘ
Metabolism	CYP450 Enzymes	CYP3A4 substrate	NA	●	NA	ⓘ
Metabolism	CYP450 Enzymes	CYP2B6 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	BSEP inhibitor	0	●	61.07%	ⓘ
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	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	0	●	32.73%	ⓘ
Toxicity	Cellular Toxicity	MMP	0	●	83.73%	ⓘ
Toxicity	Cellular Toxicity	Lysosomal toxicity (Phospholipidosis)	0	●	76.92%	ⓘ
Toxicity	Cytotoxicity	HEK293	0	●	86.03%	ⓘ
Toxicity	Cytotoxicity	NIH3T3	0	●	87.72%	ⓘ
Toxicity	Cytotoxicity	CRL-7250	0	●	89.65%	ⓘ
Toxicity	Cytotoxicity	RPMI_8226 Immunitoxicity	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	0	●	91.58%	ⓘ
Toxicity	Endocrine Disruption	AR-LBD	0	●	87.76%	ⓘ
Toxicity	Endocrine Disruption	Aromatase	0	●	85.82%	ⓘ
Toxicity	Endocrine Disruption	AhR	0	●	90.08%	ⓘ
Toxicity	Endocrine Disruption	ARE	1	●	19.11%	ⓘ
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	GR	0	●	89.37%	ⓘ
Toxicity	Endocrine Disruption	ER-LBD	NA	●	NA	ⓘ
Toxicity	Endocrine Disruption	TR	NA	●	NA	ⓘ
Toxicity	Genotoxicity	Ames mutagenesis	1	●	29.73%	ⓘ
Toxicity	Genotoxicity	Micronucleus	NA	●	NA	ⓘ
Toxicity	Organ Toxicity	DILI	0	●	44.52%	ⓘ
Toxicity	Organ Toxicity	Respiratory toxicity	1	●	89.23%	ⓘ
Toxicity	Organ Toxicity	Nephrotoxicity	0	●	72.91%	ⓘ
Toxicity	Organ Toxicity	Ototoxicity	1	●	62.27%	ⓘ
Toxicity	Photoinduced Toxicity	Photoinduced toxicity	0	●	55.25%	ⓘ
Toxicity	Photoinduced Toxicity	Photoallergy	0	●	58.35%	ⓘ
Toxicity	Photoinduced Toxicity	Phototoxicity	NA	●	NA	ⓘ
Toxicity	Reproductive Toxicity	Reproductive toxicity	NA	●	NA	ⓘ
Toxicity	Skin & Eye Toxicity	HaCaT dermatotoxicity	0	●	88.25%	ⓘ
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	ⓘ