Details of the Drug ADMET Endpoint

General Information of Drug (ID: DM70IK5)

Drug Name
Marinol
Synonyms
Dronabinol; TETRAHYDROCANNABINOL; delta9-Tetrahydrocannabinol; delta9-THC; Deltanyne; Dronabinolum; delta-9-tetrahydrocannabinol; Abbott 40566; delta-9-THC; delta(9)-THC; 1972/8/3; delta1-THC; delta(sup 1)-Thc; delta(sup 9)-Thc; 1-trans-delta-9-Tetrahydrocannabinol; THC; Namisol; Dronabinolum [Latin]; 9-tetrahydrocannabinol; delta(9)-Tetrahydrocannabinol; delta(1)-Tetrahydrocannabinol; (-)-delta9-trans-Tetrahydrocannabinol; delta1-Tetrahydrocannabinol; 1-trans-delta9-Tetrahydrocannabinol; delta(9)-Tetrahydrocannibinol; SP; Compassia; Ganja; Hashish; Marincap; MaxEPA; Omegaven; Promega; Relivar; Sonergx; Tetranabinex; Cannabis resin; Drona binol; QCD 84924; SP 104; Tetrahydrocannabinol delta9; CAT-310; DELTA1-THC; DELTA1-Tetrahydrocannabinol;DELTA9-THC; DRG-0138; Delta-THC; Delta1-THC; Delta1-Tetrahydrocannabinol; Delta9-THC; Delta9-Tetrahydrocannabinol; Delta9-Tetrahydrocannabinol solution; Dronabinol [USAN:INN]; Marinol (TN); Pro-Mega;QCD-84924; Trans-tetrahydrocannabinol; DELTA9-trans-Tetrahydrocannabinol; Delta(1)-THC; Delta(1)-Tetrahydrocannabinol; Delta(9)-THC; Delta(9)-Tetrahydrocannabinol; Delta(9)-Tetrahydrocannibinol; Delta(sup 1)-Tetrahydrocannabinol; Delta(sup 1)-Thc; Delta(sup 9)-Tetrahydrocannabinol; Delta(sup 9)-Thc; Delta(sup9)-THC; Delta-9-THC; Delta-9-tetrahydrocannabinol; Delta1-Tetrahydrocannabinol (VAN); Delta9-Tetrahydrocannabinol (VAN); Delta9-trans-Tetrahydrocannabinol; Dronabinol (USP/INN); Omega-3-Fatty acid; THC-delta-9; Trans-delta9-Tetrahydrocannabinol; Cannabinol, tetrahydro-(6CI); Fish oils, n-3 fatty acid-high; Fish oils, omega-3 fatty acid-high; L-delta(sup 1)-tetrahydrocannabinol; L-delta1-trans-Tetrahydrocannabinol; L-trans-delta9-Tetrahydrocannabinol; Trans-delta-9-Tetrahydrocannabinol; Cannabinol, Delta1-tetrahydro-(7CI); Fats and Glyceridic oils, fish, n-3 fatty acid-high; L-delta1-Tetrahydrocannabinol; Trans-DELTA9-Tetrahydrocannabinol; L-delta1-trans-Tetrahydrocannabinol;L-trans-delta9-Tetrahydrocannabinol; Tetrahydrocannabinols (-)-delta1-3,4-trans-form; (-)-DELTA1-Tetrahydrocannabinol; (-)-DELTA9-THC; (-)-DELTA9-Tetrahydrocannabinol; (-)-DELTA9-trans-Tetrahydrocannabinol; (-)-delta(sup9)-trans-Tetrahydrocannabinol; (-)-3,4-trans-Delta1-Tetrahydrocannabinol; (-)-delta(sup 1)-3,4-trans-Tetrahydrocannabinol; (-)-delta1-Tetrahydrocannabinol; (-)-delta9-(trans)-Tetrahydrocannabinol; (-)-delta9-Tetrahydrocannabinol; (-)-trans-DELTA9-Tetrahydrocannabinol; (-)-trans-Delta1-Tetrahydrocannabinol; (-)-trans-Delta9-THC; (-)-trans-delta9-Tetrahydrocannabinol; (L)-delta1-Tetrahydrocannabinol; (l)-delta(sup 1)-Tetrahydrocannabinol; (l)-delta1-Tetrahydrocannabinol; 1-trans-delta(sup9)-tetrahydrocannabinol; 1-trans-D9-Tetrahydrocannabinol; 1-trans-delta(sup 9)-Tetrahydrocannabinol; 14C-DELTA1-Tetrahydrocannabinol; 6H-Dibenzo; 9-delta-Tetrahydrocannabinol; 9-ene-Tetrahydrocannabinol; Delta(9)-tetrahydrocannabinol
Therapeutic Class
Analgesics
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
Basic Physicochemical Property
EndPoint Value Percentile Histogram
Molecular Weight (MW) 314.47 43.37%
Number of Atoms (nAtom) 23 49%
Number of Heteroatoms (nHet) 2 9.8%
Number of Rings (nRing) 3 64.07%
Number of Rotatable Bonds (nRot) 4 53.86%
Number of Hydrogen Bond Acceptors (HBA) 2 21.65%
Number of Hydrogen Bond Donors (HBD) 1 47.86%
Topological Polar Surface Area (TPSA) 29.46 11.16%
n-Octanol/Water Partition Coefficient (SlogP) 5.74 93.62%

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 0.97 71.98% ⓘ
Distribution Tissue Distribution VDss 0.95 86.96% ⓘ
Distribution Tissue Distribution PPBR NA NA ⓘ
Excretion Clearance & Half-life T1/2 33 89.91% ⓘ
Excretion Clearance & Half-life MRT 46 93.93% ⓘ
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% 0 ● 41.21% ⓘ
Absorption Oral Bioavailability F30% 0 ● 28.91% ⓘ
Absorption Oral Bioavailability F20% 0 ● 21.36% ⓘ
Absorption Oral Bioavailability Bioavailability NA ● NA ⓘ
Absorption Permeability HIA 1 ● 88.93% ⓘ
Absorption Permeability MDCK NA ● NA ⓘ
Absorption Permeability PAMPA NA ● NA ⓘ
Distribution Tissue Distribution BBB 1 ● 69.73% ⓘ
Metabolism CYP450 Enzymes CYP2B6 inhibitor 1 ● 36.61% ⓘ
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 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 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 0 ● 6.46% ⓘ
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 1 ● 53.42% ⓘ
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 MMP 1 ● 16.27% ⓘ
Toxicity Cellular Toxicity Lysosomal toxicity (Phospholipidosis) 0 ● 76.92% ⓘ
Toxicity Cellular Toxicity Mitochondrial toxicity NA ● NA ⓘ
Toxicity Cellular Toxicity Hemolytic toxicity 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 0 ● 88.77% ⓘ
Toxicity Endocrine Disruption ER 0 ● 91.58% ⓘ
Toxicity Endocrine Disruption AR-LBD 0 ● 87.76% ⓘ
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 ATAD5 0 ● 94.42% ⓘ
Toxicity Endocrine Disruption PPAR-γ 0 ● 90.88% ⓘ
Toxicity Endocrine Disruption ARE NA ● NA ⓘ
Toxicity Endocrine Disruption HSE NA ● NA ⓘ
Toxicity Endocrine Disruption p53 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 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 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 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 ⓘ
Frequency Distribution Histogram
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