Details of the Drug ADMET Endpoint

General Information of Drug (ID: DM3NF5G)

Drug Name
Delavirdine
Synonyms
DLV; Rescriptor; SPP; DELAVIRDINE MESYLATE; Delavirdine [INN]; U 90152; BHAP-U 90152; Delavirdine (INN); Rescriptor (TM);Rescriptor (TN); U-90152; U-90152S; PNU-90152-T; Delavirdine (*Mesylate salt*); U90152S (*Mesylate salt*); Delavirdine(U-90152) & .a.IFN; N-[2-[4-[3-(propan-2-ylamino)pyridin-2-yl]piperazine-1-carbonyl]-1H-indol-5-yl]methanesulfonamide; N-(2-(1-(3-(isopropylamino)pyridin-2-yl)piperazine-4-carbonyl)-1H-indol-5-yl)methanesulfonamide; N-[2-({4-[3-(propan-2-ylamino)pyridin-2-yl]piperazin-1-yl}carbonyl)-1H-indol-5-yl]methanesulfonamide; N-{2-[(4-{3-[(1-methylethyl)amino]pyridin-2-yl}piperazin-1-yl)carbonyl]-1H-indol-5-yl}methanesulfonamide; N-{2-[4-(3-Isopropylamino-pyridin-2-yl)-piperazine-1-carbonyl]-1H-indol-5-yl}-methanesulfonamide; Piperazine, 1-[3-[(1-methylethyl)amino]-2-pyridinyl]-4-[[5-[(methylsulfonyl)amino]-1H-indol-2-yl]carbonyl]-& alpha-Interferon; (1-(5-METHANSULPHONAMIDO-1H-INDOL-2-YL-CARBONYL)4-[METHYLAMINO)PYRIDINYL]PIPERAZINE; (N-[2-[4-[3-(1-methylethylamino)pyridin-2-yl]piperazin-1-yl]carbonyl-1H-indol-5-yl] methanesulfonamide); 1-(3-((1-Methylethyl)amino)-2-pyridinyl)-4-((5-((methylsulfonyl)amino)-1H-indol-2-yl)carbonyl)piperazine; 1-(5-Methanesulphonamido)-1H-indol-2-yl-carbonyl)-4-[3-(isopropylamino)-2-pyridinyl]piperaz; 2-(4-(5-Methanesulfonamido-1H-indol-2-ylcarbonyl)-1-piperazinyl)-N-(1-methylethyl)-3-pyridinamine
Therapeutic Class
Anti-HIV Agents
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
Basic Physicochemical Property
EndPoint Value Percentile Histogram
Molecular Weight (MW) 456.57 79.64%
Number of Atoms (nAtom) 32 80.71%
Number of Heteroatoms (nHet) 10 86.63%
Number of Rings (nRing) 4 85.01%
Number of Rotatable Bonds (nRot) 6 73.62%
Number of Hydrogen Bond Acceptors (HBA) 6 78.6%
Number of Hydrogen Bond Donors (HBD) 3 86.25%
Topological Polar Surface Area (TPSA) 110.43 79.52%
n-Octanol/Water Partition Coefficient (SlogP) 2.72 48.3%

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 NA NA ⓘ
Absorption Lipophilicity & Solubility Solubility NA NA ⓘ
Distribution Protein Binding PPB 0.98 78.89% ⓘ
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 1.84 49.36% ⓘ
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 0 ● 30.27% ⓘ
Metabolism CYP450 Enzymes CYP3A4 substrate 1 ● 55.7% ⓘ
Metabolism CYP450 Enzymes CYP2C9 substrate 1 ● 32.93% ⓘ
Metabolism CYP450 Enzymes CYP2D6 substrate 1 ● 33.46% ⓘ
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 CYP2B6 substrate NA ● NA ⓘ
Metabolism CYP450 Enzymes CYP2C19 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 1 ● 93.54% ⓘ
Excretion Clearance & Half-life CLr NA ● NA ⓘ
Excretion Transporters BSEP inhibitor 1 ● 38.93% ⓘ
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 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 Lysosomal toxicity (Phospholipidosis) 0 ● 76.92% ⓘ
Toxicity Cellular Toxicity Hemolytic toxicity NA ● NA ⓘ
Toxicity Cellular Toxicity MMP NA ● NA ⓘ
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 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 NA ● NA ⓘ
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 ⓘ
Frequency Distribution Histogram
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