Details of the Drug ADMET Endpoint

General Information of Drug (ID: DME8FZ9)

• Drug Name: Methoxsalen
• Synonyms: Ammodin; Ammoidin; Deltasoralen; Dermox; Geroxalen; Meladinin; Meladinina; Meladinine; Meladoxen; Meloxine; Methoxalen; Methoxaten; Oxoralen; Oxsoralen; Oxypsoralen; Puvalen; Puvamet; Ultramop; Uvadex; XANTHOTOXIN; Xanthotoxine; Zanthotoxin; Boehringer Ingelheim Brand of Methoxsalen; Canderm Brand of Methoxsalen; Chinoin Brand of Methoxsalen; DB Brand of Methoxsalen; Delta Brand of Methoxsalen; Dermatech Brand of Methoxsalen; Galderma Brand of Methoxsalen; Methoxa Dome; Methoxsalen Canderm Brand; Methoxsalen Chinoin Brand; Methoxsalen Delta Brand; Methoxsalen Dermatech Brand; Methoxsalen plus ultraviolet radiation; Mex America Brand of Methoxsalen; Oxsoralen Ul tra; Oxsoralen Ultra; Oxsoralen lotion; Sanofi Synthelabo Brand of Methoxsalen; Ultra Mop; Ultramop Lotion; ICN Brand 1 of Methoxsalen; ICN Brand 2 of Methoxsalen; ICN Brand 3 of Methoxsalen; X0009; An 8-methoxyfurocoumarin; Meladinin (VAN); Methoxa-Dome; Methoxsalen Mex-America Brand; Methoxsalen Sanofi-Synthelabo Brand; Methoxsalen [BAN:JAN]; Methoxsalen with ultra-violet A theraphy; Mex-America Brand of Methoxsalen; New-Meladinin; O-methylxanthotoxol; OXSORALEN (TN); Oxsoralen (TN); Oxsoralen-ultra; Proralone-mop; Psoralen-mop; Psoralon-MOP; Sanofi-Synthelabo Brand of Methoxsalen; Methoxsalen (JP15/USP); Methoxy-8-psoralen; 5-Benzofuranacrylic acid, 6-hydroxy-7-methoxy-, .delta.-lactone; 5-Benzofuranacrylic acid, 6-hydroxy-7-methoxy-, delta-lactone; 6-Hydroxy-7-methoxy-5-benzofuranacrylic acid delta-lactone; 7-Furocoumarin; 8 Methoxypsoralen; 8-METHOXYPSORALEN + UVA (SEE ALSO C55903); 8-MOP; 8-Methoxy; 8-Methoxy(furano-3'.2':6.7-coumarin); 8-Methoxy-(furano-3'.2':6.7-coumarin); 8-Methoxy-2',3',6,7-furocoumarin; 8-Methoxy-4',5',6,7-furocoumarin; 8-Methoxy-4',5':6,7-furocoumarin; 8-Methoxy-[furano-3'.2':6.7-coumarin]; 8-Methoxyfuranocoumarin; 8-Methoxypsoralen; 8-Methoxypsoralen with ultraviolet A therapy; 8-Methoxypsoralene; 8-methoxyfuranocoumarins; 8-methoxyfurocoumarins; 8MO; 8MOP; 9-(methyloxy)-7H-furo[3,2-g]chromen-7-one; 9-Methoxy-7H-furo(3,2-g)(1)benzopyran-7-one; 9-Methoxy-7H-furo(3,2-g)benzopyran-7-one; 9-Methoxy-7H-furo[3,2-g][1]benzopyran-7-one; 9-Methoxy-7H-furo[3,2-g]chromen-7-one; 9-Methoxyfuro(3,2-g)chromen-7-one; 9-Methoxyfuro[3,2-g][1]benzopyran-7-one; 9-Methoxypsoralen; 9-metho xy-7H-furo(3,2-g)benzopyran-7-one; 9-methoxyfuro[3,2-g]chromen-7-one
• Therapeutic Class: Anticancer Agents
• Drug Type: Small molecular drug

Basic Physicochemical Property

EndPoint; Value; Percentile; Histogram; Molecular Weight (MW); 216.19; 18.09%; Number of Atoms (nAtom); 16; 22.64%; Number of Heteroatoms (nHet); 4; 32.38%; Number of Rings (nRing); 3; 64.07%; Number of Rotatable Bonds (nRot); 1; 16.93%; Number of Hydrogen Bond Acceptors (HBA); 4; 54.46%; Number of Hydrogen Bond Donors (HBD); 0; 17.5%; Topological Polar Surface Area (TPSA); 52.58; 30.78%; n-Octanol/Water Partition Coefficient (SlogP); 2.55; 44.96%

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	1.97	46.29%		ⓘ
Absorption	Lipophilicity & Solubility	Solubility	-3.52	32.68%		ⓘ
Distribution	Protein Binding	PPB	0.83	41.48%		ⓘ
Distribution	Tissue Distribution	VDss	-0.21	32%		ⓘ
Distribution	Tissue Distribution	PPBR	92.32	45.87%		ⓘ
Excretion	Clearance & Half-life	T1/2	2	25.19%		ⓘ
Excretion	Clearance & Half-life	MRT	0.88	10.6%		ⓘ
Excretion	Clearance & Half-life	logCL(ml/min/k)	1.08	77.32%		ⓘ
Excretion	Clearance & Half-life	Clearance	52	72.98%		ⓘ
Toxicity	Acute & Repeated Dose	Acute oral toxicity	NA	NA		ⓘ
Toxicity	Acute & Repeated Dose	FDAMDD	2.56	70.26%		ⓘ
Toxicity	Carcinogenicity	Mouse carcinogenicity	NA	NA		ⓘ
Toxicity	Carcinogenicity	Rat carcinogenicity	0.82	66.67%		ⓘ
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	PAMPA	1	●	62.23%	ⓘ
Absorption	Permeability	HIA	NA	●	NA	ⓘ
Absorption	Permeability	MDCK	NA	●	NA	ⓘ
Distribution	Tissue Distribution	BBB	NA	●	NA	ⓘ
Metabolism	CYP450 Enzymes	CYP1A2 inhibitor	1	●	39.33%	ⓘ
Metabolism	CYP450 Enzymes	CYP3A4 inhibitor	1	●	17.55%	ⓘ
Metabolism	CYP450 Enzymes	CYP2C9 inhibitor	0	●	81.65%	ⓘ
Metabolism	CYP450 Enzymes	CYP2C19 inhibitor	1	●	21.92%	ⓘ
Metabolism	CYP450 Enzymes	CYP2D6 inhibitor	1	●	29.98%	ⓘ
Metabolism	CYP450 Enzymes	CYP3A4 substrate	1	●	55.7%	ⓘ
Metabolism	CYP450 Enzymes	CYP2C9 substrate	0	●	67.07%	ⓘ
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	CYP2B6 substrate	NA	●	NA	ⓘ
Metabolism	CYP450 Enzymes	CYP2C19 substrate	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	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	0	●	80.15%	ⓘ
Excretion	Transporters	OCT1 inhibitor	0	●	72.23%	ⓘ
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	1	●	53.42%	ⓘ
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	0	●	76.99%	ⓘ
Toxicity	Cellular Toxicity	MMP	0	●	83.73%	ⓘ
Toxicity	Cellular Toxicity	Hemolytic toxicity	NA	●	NA	ⓘ
Toxicity	Cellular Toxicity	Lysosomal toxicity (Phospholipidosis)	NA	●	NA	ⓘ
Toxicity	Cytotoxicity	RPMI_8226 Immunitoxicity	0	●	62.61%	ⓘ
Toxicity	Cytotoxicity	HEK293	0	●	86.03%	ⓘ
Toxicity	Cytotoxicity	NIH3T3	0	●	87.72%	ⓘ
Toxicity	Cytotoxicity	CRL-7250	0	●	89.65%	ⓘ
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	AR	0	●	88.77%	ⓘ
Toxicity	Endocrine Disruption	ER-LBD	0	●	87.41%	ⓘ
Toxicity	Endocrine Disruption	Aromatase	1	●	14.18%	ⓘ
Toxicity	Endocrine Disruption	AhR	1	●	9.92%	ⓘ
Toxicity	Endocrine Disruption	ARE	0	●	80.89%	ⓘ
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	TR	0	●	90.89%	ⓘ
Toxicity	Endocrine Disruption	GR	0	●	89.37%	ⓘ
Toxicity	Endocrine Disruption	ER	NA	●	NA	ⓘ
Toxicity	Endocrine Disruption	AR-LBD	NA	●	NA	ⓘ
Toxicity	Genotoxicity	Ames mutagenesis	1	●	29.73%	ⓘ
Toxicity	Genotoxicity	Micronucleus	NA	●	NA	ⓘ
Toxicity	Organ Toxicity	DILI	1	●	55.48%	ⓘ
Toxicity	Organ Toxicity	Nephrotoxicity	0	●	72.91%	ⓘ
Toxicity	Organ Toxicity	Ototoxicity	0	●	37.73%	ⓘ
Toxicity	Organ Toxicity	Respiratory toxicity	NA	●	NA	ⓘ
Toxicity	Photoinduced Toxicity	Photoinduced toxicity	1	●	44.75%	ⓘ
Toxicity	Photoinduced Toxicity	Phototoxicity	1	●	40.44%	ⓘ
Toxicity	Photoinduced Toxicity	Photoallergy	1	●	41.65%	ⓘ
Toxicity	Reproductive Toxicity	Reproductive toxicity	1	●	77.82%	ⓘ
Toxicity	Skin & Eye Toxicity	Eye corrosion	0	●	93.33%	ⓘ
Toxicity	Skin & Eye Toxicity	Eye irritation	0	●	72.82%	ⓘ
Toxicity	Skin & Eye Toxicity	HaCaT dermatotoxicity	0	●	88.25%	ⓘ
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	ⓘ