Details of the Drug ADMET Endpoint

General Information of Drug (ID: DMVDTR2)

• Drug Name: Thymoquinone
• Synonyms: 490-91-5; Thymoquinon; p-Cymene-2,5-dione; 2-Isopropyl-5-methyl-1,4-benzoquinone; 2,5-CYCLOHEXADIENE-1,4-DIONE, 2-METHYL-5-(1-METHYLETHYL)-; 2-Isopropyl-5-methyl-p-benzoquinone; 2-Isopropyl-5-methylbenzoquinone; Polythymoquinone; 5-Isopropyl-2-methyl-1,4-benzoquinone; 2-Isopropyl-5-methylbenzo-1,4-quinone; p-Mentha-3,6-diene-2,5-dione; NSC 2228; 2-Isopropyl-5-methylcyclohexa-2,5-diene-1,4-dione; 2-Methyl-5-isopropyl-p-benzoquinone; 2-methyl-5-propan-2-ylcyclohexa-2,5-diene-1,4-dione; NSC2228; 2-methyl-5-(propan-2-yl)cyclohexa-2,5-diene-1,4-dione; UNII-O60IE26NUF; 2-Methyl-5-isopropyl-1,4-benzoquinone; O60IE26NUF; 2,5-Cyclohexadiene-1,4-dione, 5-isopropyl-2-methyl-; NSC-2228; 5-Isopropyl-2-methyl-p-benzoquinone; MFCD00001602; 2-Methyl-5-(1-methylethyl)-2,5-cyclohexadiene-1,4-dione; p-Mentha-3,6-diene-2,5-dione (8CI); 5-Isopropyl-2-methyl-2,5-Cyclohexadiene-1,4-dione; CCRIS 7152; EINECS 207-721-1; 2-methyl-5-(methylethyl)cyclohexa-2,5-diene-1,4-dione; BRN 1939047; thymolquinone; Thymoil; AI3-17758; 4hco; p-Mentha-3,5-dione; Spectrum_001237; SpecPlus_000457; Thymoquinone, >=98%; Spectrum2_000700; Spectrum3_001345; Spectrum4_001895; Spectrum5_000550; BSPBio_003129; KBioGR_002455; KBioSS_001717; DivK1c_006553; SCHEMBL542535; SPBio_000859; CHEMBL1672002; DTXSID9060079; KBio1_001497; KBio2_001717; KBio2_004285; KBio2_006853; KBio3_002349; Thymoquinone, analytical standard; CHEBI:113532; 2-Methyl-5-iso-propylbenzoquinone; BDBM166686; ZINC164367; BCP16946; HY-D0803; WLN: L6V DVJ B1 EY1&1; 2,4-dione, 5-isopropyl-2-methyl-; ANW-41600; CCG-40027; s4761; SBB008296; AKOS003368628; MCULE-9899033250; NCGC00178250-01; NCGC00178250-05; 73940-92-8; AK101679; AS-11327; 2-Isopropyl-5-methylbenzo-1,4-quinone #; 2,4-dione, 2-methyl-5-(1-methylethyl)-; CS-0012226; FT-0612708; ST45023960; K-9199; SR-05000002192; Q7799650; SR-05000002192-2; W-202869; BRD-K97566842-001-03-5; Thymoquinone; 2-isopropyl-5-methylbenzo-1,4-quinone; 2-methyl-5-(propan-2-yl)cyclohexa-2,5-diene-1,4-dione (F8); 2-Methyl-5-(1-methylethyl)-2,5-cyclohexadiene-1,4-dione, 9CI
• Drug Type: Small molecular drug

Basic Physicochemical Property

EndPoint; Value; Percentile; Histogram; Molecular Weight (MW); 164.2; 8.97%; Number of Atoms (nAtom); 12; 12.27%; Number of Heteroatoms (nHet); 2; 9.8%; Number of Rings (nRing); 1; 21.11%; Number of Rotatable Bonds (nRot); 1; 16.93%; Number of Hydrogen Bond Acceptors (HBA); 2; 21.65%; Number of Hydrogen Bond Donors (HBD); 0; 17.5%; Topological Polar Surface Area (TPSA); 34.14; 14.14%; n-Octanol/Water Partition Coefficient (SlogP); 1.67; 31.05%

ADMET Endpoint Atlas of This Drug

ADMET Endpoint Overview

Download Endpoint Information

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	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	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%	NA	●	NA	ⓘ
Absorption	Oral Bioavailability	F30%	NA	●	NA	ⓘ
Absorption	Oral Bioavailability	F20%	NA	●	NA	ⓘ
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	NA	●	NA	ⓘ
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	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	CYP450 Enzymes	CYP2D6 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	NA	●	NA	ⓘ
Excretion	Transporters	OATP1B1 inhibitor	1	●	90.71%	ⓘ
Excretion	Transporters	OATP1B3 inhibitor	1	●	93.59%	ⓘ
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	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	0	●	70.27%	ⓘ
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 irritation	1	●	27.18%	ⓘ
Toxicity	Skin & Eye Toxicity	Eye corrosion	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	ⓘ