Details of the Drug ADMET Endpoint

General Information of Drug (ID: DMQ314B)

• Drug Name: Hexobarbital
• Synonyms: Barbidorm; Citodon; Citopan; Cyclonal; Cyclopan; Dorico; Enhexymal; Enhexymalum; Esobarbitale; Evipal; Evipan; Hexabarbital;Hexobarbitalum; Hexobarbitone; Hexobarbitonum; Methexenyl; Methylhexabarbital; Methylhexabital; Narcosan; Noctivane; Sombucaps; Sombulex; Somnalert; Esobarbitale [DCIT]; Esobarbitale [Italian]; Hexanastab oral; Sodium hexobarbital; Citopan (TN); Evipan (TN); Hexenal (barbiturate); Hexobarbital (VAN); Hexobarbital [INN:JAN]; Hexobarbitalum [INN-Latin]; Hexobarbital (JAN/INN); N-Methyl-5-cyclohexenyl-5-methylbarbituric acid; (+-)-Hexobarbital; 1,5-Dimethyl-5-(1-cyclohexenyl)barbituric acid; 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-(1-cyclohexen-1-yl)-1,5-dimethyl; 5-(1-CYCLOHEXEN-1-YL)-1,5-DIMETHYLBARBITURIC ACID; 5-(1-Cyclohexen-1-yl)-1,5-dimethyl-2,4,6(1H,3H,5H)-pyrimidinetrione; 5-(1-Cyclohexenyl)-1,5-dimethylbarbituric acid; 5-(1-Cyclohexenyl-1)-1-methyl-5-methylbarbituric acid; 5-(cyclohex-1-en-1-yl)-1,5-dimethylpyrimidine-2,4,6(1H,3H,5H)-trione; 5-(cyclohexen-1-yl)-1,5-dimethyl-1,3-diazinane-2,4,6-trione; 5-(delta-1,2-Cyclohexenyl)-5-methyl-N-methyl-barbitursaeure [German]; 5-(delta-1,2-cyclohexenyl)-5-methyl-N-methyl-barbitursaeure; 5-(delta.-1,2-cyclohexenyl)-5-methyl-N-methyl-barbitursaeure; 5-cyclohex-1-en-1-yl-1,5-dimethylpyrimidine-2,4,6(1H,3H,5H)-trione; 5-cyclohex-1-en-1-yl-2-hydroxy-1,5-dimethylpyrimidine-4,6(1H,5H)-dione
• Therapeutic Class: Hypnotics and Sedatives
• Drug Type: Small molecular drug

Basic Physicochemical Property

EndPoint; Value; Percentile; Histogram; Molecular Weight (MW); 236.27; 22.17%; Number of Atoms (nAtom); 17; 25.91%; Number of Heteroatoms (nHet); 5; 44.42%; Number of Rings (nRing); 2; 40.13%; Number of Rotatable Bonds (nRot); 1; 16.93%; Number of Hydrogen Bond Acceptors (HBA); 3; 38.44%; Number of Hydrogen Bond Donors (HBD); 1; 47.86%; Topological Polar Surface Area (TPSA); 66.48; 44.88%; n-Octanol/Water Partition Coefficient (SlogP); 1.2; 24.85%

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	1.5	37.14%		ⓘ
Absorption	Lipophilicity & Solubility	Solubility	-2.91	41.9%		ⓘ
Distribution	Protein Binding	PPB	0.48	21.54%		ⓘ
Distribution	Tissue Distribution	VDss	0.04	47.52%		ⓘ
Distribution	Tissue Distribution	PPBR	NA	NA		ⓘ
Excretion	Clearance & Half-life	T1/2	4.9	47.56%		ⓘ
Excretion	Clearance & Half-life	MRT	5.4	57.51%		ⓘ
Excretion	Clearance & Half-life	logCL(ml/min/k)	0.53	39.06%		ⓘ
Excretion	Clearance & Half-life	Clearance	NA	NA		ⓘ
Toxicity	Acute & Repeated Dose	Acute oral toxicity	468	33.42%		ⓘ
Toxicity	Acute & Repeated Dose	FDAMDD	1.45	34.65%		ⓘ
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	1	●	77.47%	ⓘ
Absorption	Permeability	HIA	NA	●	NA	ⓘ
Absorption	Permeability	MDCK	NA	●	NA	ⓘ
Absorption	Permeability	PAMPA	NA	●	NA	ⓘ
Distribution	Tissue Distribution	BBB	1	●	69.73%	ⓘ
Metabolism	CYP450 Enzymes	CYP1A2 substrate	1	●	64%	ⓘ
Metabolism	CYP450 Enzymes	CYP3A4 substrate	1	●	55.7%	ⓘ
Metabolism	CYP450 Enzymes	CYP2C9 substrate	1	●	32.93%	ⓘ
Metabolism	CYP450 Enzymes	CYP2C19 substrate	1	●	61.97%	ⓘ
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	CYP2B6 substrate	NA	●	NA	ⓘ
Metabolism	CYP450 Enzymes	CYP2C9i inhibitor	NA	●	NA	ⓘ
Metabolism	Hepatic Stability	UGT substrate	0	●	59.48%	ⓘ
Metabolism	Hepatic Stability	HLM	NA	●	NA	ⓘ
Metabolism	Hepatic Stability	RLM	NA	●	NA	ⓘ
Excretion	Clearance & Half-life	CLp	0	●	6.46%	ⓘ
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	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	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	NA	●	NA	ⓘ
Toxicity	Genotoxicity	Micronucleus	NA	●	NA	ⓘ
Toxicity	Organ Toxicity	DILI	NA	●	NA	ⓘ
Toxicity	Organ Toxicity	Respiratory toxicity	NA	●	NA	ⓘ
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	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	ⓘ