Details of the Drug ADMET Endpoint

General Information of Drug (ID: DMO5SZX)

• Drug Name: Diphenoxylate
• Synonyms: Difenossilato; Difenoxilato; Diphenoxalate; Diphenoxylatum; Difenossilato [DCIT]; Difenoxilato [Spanish]; Diphenoxylate HCl; Diphenoxylate Monohydrochloride; Diphenoxylate hydrochloride; Diphenoxylatum [Latin]; NIH 7562; R 1132; Difenoxilato [INN-Spanish]; Diphenoxylate (INN); Diphenoxylate [INN:BAN]; Diphenoxylate hydrochloride (USP); Diphenoxylate hydrochloride(usp); Diphenoxylatum [INN-Latin]; R 1132 (antiperistaltic); R-1132; Co-phenotrope (TN); Ethyl 1-(3-cyano-3,3-diphenylpropyl)-4-phenylisonipecotate; Ethyl 1-(3-cyano-3,3-diphenylpropyl)-4-phenylisonipecotate monohydrochloride; Ethyl 1-(3-cyano-3,3-diphenylpropyl)-4-phenyl-4-piperidinecarboxylate; Ethyl 1-(3-cyano-3,3-diphenylpropyl)-4-phenylpiperidine-4-carboxylate; Ethyl 1-(3-cyano-3,3-diphenylpropyl)-4-phenylpiperidine-4-carboxylate hydrochloride; Isonipecotic acid, 1-(3-cyano-3,3-diphenylpropyl)-4-phenyl-, ethyl ester; Ethyl 1-(3-cyano-3,3-diphenylpropyl)-4-phenylpiperidin-1-ium-4-carboxylate chloride; Isonipecotic acid, 1-(3-cyano-3,3-diphenylpropyl)-4-phenyl-, ethyl ester, hydrochloride; 1-(3-Cyano-3,3-diphenylpropyl)-4-phenyl-4-piperidinecarboxylic acid ethyl ester; 1-(3-Cyano-3,3-diphenylpropyl)-4-phenyl-isonipecotic acid ethyl ester; 1-(3-Cyano-3,3-diphenylpropyl)-4-phenylisonipecotic acid ethyl ester hydrochloride; 1-(3-cyano-3,3-diphenylpropyl)-4-(ethoxycarbonyl)-4-phenylpiperidinium chloride; 2,2-Diphenyl-4-(4-carbethoxy-4-phenylpiperidino)butyronitrile; 4-Ethoxycarbonyl-alpha,alpha,4-triphenyl-1-piperidinebutyronitrile, hydrochloride; 4-Piperidinecarboxylic acid, 1-(3-cyano-3,3-diphenylpropyl)-4-phenyl-, ethyl ester; 4-Piperidinecarboxylic acid, 1-(3-cyano-3,3-diphenylpropyl)-4-phenyl-, ethyl ester (9CI); 4-Piperidinecarboxylic acid, 1-(3-cyano-3,3-diphenylpropyl)-4-phenyl-, ethyl ester, monohydrochloride; 4-ethoxycarbonyl-alpha,alpha,4-triphenyl-1-piperidinebutyronitrile hydrochloride
• Therapeutic Class: Analgesics
• Drug Type: Small molecular drug

Basic Physicochemical Property

EndPoint; Value; Percentile; Histogram; Molecular Weight (MW); 452.6; 79.06%; Number of Atoms (nAtom); 34; 85.31%; Number of Heteroatoms (nHet); 4; 32.38%; Number of Rings (nRing); 4; 85.01%; Number of Rotatable Bonds (nRot); 8; 85.31%; Number of Hydrogen Bond Acceptors (HBA); 4; 54.46%; Number of Hydrogen Bond Donors (HBD); 0; 17.5%; Topological Polar Surface Area (TPSA); 53.33; 31.76%; n-Octanol/Water Partition Coefficient (SlogP); 5.48; 91.97%

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	3.4	38.47%		ⓘ
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	3.13	82.52%		ⓘ
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	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	1	●	23.01%	ⓘ
Toxicity	Cellular Toxicity	MMP	1	●	16.27%	ⓘ
Toxicity	Cellular Toxicity	Hemolytic toxicity	NA	●	NA	ⓘ
Toxicity	Cellular Toxicity	Lysosomal toxicity (Phospholipidosis)	NA	●	NA	ⓘ
Toxicity	Cytotoxicity	HEK293	1	●	13.97%	ⓘ
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	1	●	11.23%	ⓘ
Toxicity	Endocrine Disruption	ER	1	●	8.42%	ⓘ
Toxicity	Endocrine Disruption	AR-LBD	1	●	12.24%	ⓘ
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	1	●	8.77%	ⓘ
Toxicity	Endocrine Disruption	PPAR-γ	1	●	9.12%	ⓘ
Toxicity	Endocrine Disruption	GR	1	●	10.63%	ⓘ
Toxicity	Endocrine Disruption	ER-LBD	NA	●	NA	ⓘ
Toxicity	Endocrine Disruption	TR	NA	●	NA	ⓘ
Toxicity	Genotoxicity	Ames mutagenesis	NA	●	NA	ⓘ
Toxicity	Genotoxicity	Micronucleus	NA	●	NA	ⓘ
Toxicity	Organ Toxicity	DILI	0	●	44.52%	ⓘ
Toxicity	Organ Toxicity	Ototoxicity	1	●	62.27%	ⓘ
Toxicity	Organ Toxicity	Respiratory toxicity	NA	●	NA	ⓘ
Toxicity	Organ Toxicity	Nephrotoxicity	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	0	●	93.33%	ⓘ
Toxicity	Skin & Eye Toxicity	Eye irritation	0	●	72.82%	ⓘ
Toxicity	Skin & Eye Toxicity	HaCaT dermatotoxicity	1	●	11.75%	ⓘ
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	ⓘ