Details of the Drug ADMET Endpoint

General Information of Drug (ID: DMOWZ6B)

Drug Name
Fluconazole
Synonyms
Afungil; Alflucoz; Baten; Beagyne; Biocanol; Biozolene; Canzol; Cryptal; Diflazon; Diflucan; Dimycon; Elazor; FCZ; FLCZ; Flucazol; FlucoLich; Flucobeta; Fluconazol; Fluconazolum; Flucostat; Flukezol; Flunazul; Flunizol; Fluzone; Forcan; Fuconal; Fungata; Lavisa; Loitin; Mutum; Neofomiral; Oxifugol; Oxifungol; Pritenzol; Solacap; Syscan; TPF; Triflucan; Zemyc; Zoltec; Zonal; AbZ Brand of Fluconazole; Aliud Brand of Fluconazole; Alpharma Brand of Fluconazole; Apo Fluconazole; Apotex Brand of Fluconazole; Armstrong Brand of Fluconazole; Betapharm Brand of Fluconazole; Chemia Brand of Fluconazole; Ct Arzneimittel Brand of Fluconazole; Effik Brand of Fluconazole; Fluc Hexal; Fluconazol AL; Fluconazol AbZ; Fluconazol Isis; Fluconazol Stada; Fluconazol [Spanish]; Fluconazol ratiopharm; Fluconazol von ct; Fluconazolum [Latin]; Hexal Brand of Fluconazole; Lesvi Brand of Fluconazole; Lichtenstein Brand of Fluconazole; Mack Brand of Fluconazole; Pfizer Brand of Fluconazole; Pfleger Brand of Fluconazole; Ratiopharm Brand of Fluconazole; SAT Brand of Fluconazole; Silanes Brand of Fluconazole; Stada Brand of Fluconazole; Vita Brand of Fluconazole; F0677; Fluconazole in combination with MGCD290; UK 49858; UK49858; Alfumet (TN); Apo-Fluconazole; Ct-Arzneimittel Brand of Fluconazole; DIFLUCAN IN DEXTROSE 5% IN PLASTIC CONTAINER; DRG-0005; Diflucan (TN); Fluconazol-Isis; Fluconazol-ratiopharm; Fluconazole & Bovine Lactoferrin; Fluconazole & Human recombinant granulocyte colony stimulating factor; Fluconazole & hGCSF; Fluconazole in dextrose 5% in plastic container; Flucytosine & Nyotran; GL663142 & Fluconazole; KS-1059; Trican (TN); UK-49858; DIFLUCAN IN SODIUM CHLORIDE 0.9%; DIFLUCAN IN SODIUM CHLORIDE 0.9%IN PLASTIC CONTAINER; Fluconazole in sodium chloride 0.9%; Fluconazole in sodium chloride 0.9% in plastic container; Flucytosine & Nyotran(Liposomal Nystatin); XMP.284 & Fluconazole; XMP.366 & Fluconazole; XMP.391 & Fluconazole; Diflucan, Trican, Alfumet, Fluconazole; Fluconazole & MC-510,011; Fluconazole (JAN/USAN/INN); Fluconazole [USAN:INN:BAN:JAN]; 2,4-Difluoro-alpha,alpha-bis(1H-1,2,4-triazol-1-ylmethyl)benzyl alcohol; 2,4-difluoro-,1-bis(1H-1,2,4-triazol-1-ylmethyl)benzyl alcohol; 2-(2,4-DIFLUOROPHENYL)-1,3-DI(1H-1,2,4-TRIAZOL-1-YL)PROPAN-2-OL; 2-(2,4-Difluoro-phenyl)-1,3-bis-[1,2,4]triazol-1-yl-propan-2-ol; 2-(2,4-Difluorophenyl)-1,3-bis(1H-1,2,4-triazol-1-yl)-2-propanol; 2-(2,4-Difluorophenyl)-1,3-bis(1H-1,2,4-triazol-1-yl)propan-2-ol; 2-(2,4-Difluorophenyl)-1,3-di-1H-1,2,4-triazol-1-ylpropan-2-ol; 2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol
Therapeutic Class
Antifungal Agents
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
Basic Physicochemical Property
EndPoint Value Percentile Histogram
Molecular Weight (MW) 306.28 40.79%
Number of Atoms (nAtom) 22 44.77%
Number of Heteroatoms (nHet) 9 81.35%
Number of Rings (nRing) 3 64.07%
Number of Rotatable Bonds (nRot) 5 64.02%
Number of Hydrogen Bond Acceptors (HBA) 7 85.3%
Number of Hydrogen Bond Donors (HBD) 1 47.86%
Topological Polar Surface Area (TPSA) 81.65 58.93%
n-Octanol/Water Partition Coefficient (SlogP) 0.74 19.99%

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 0.48 16.57% ⓘ
Absorption Lipophilicity & Solubility Solubility -1.8 61.92% ⓘ
Distribution Protein Binding PPB NA NA ⓘ
Distribution Tissue Distribution VDss -0.12 37.6% ⓘ
Distribution Tissue Distribution PPBR 14.23 0.61% ⓘ
Excretion Clearance & Half-life T1/2 30 88.72% ⓘ
Excretion Clearance & Half-life MRT 40 92.05% ⓘ
Excretion Clearance & Half-life logCL(ml/min/k) NA NA ⓘ
Excretion Clearance & Half-life Clearance NA NA ⓘ
Toxicity Acute & Repeated Dose Acute oral toxicity 1270.19 51.2% ⓘ
Toxicity Acute & Repeated Dose FDAMDD NA NA ⓘ
Toxicity Carcinogenicity Mouse carcinogenicity NA NA ⓘ
Toxicity Carcinogenicity Rat carcinogenicity 0.58 60.26% ⓘ
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 1 ● 88.93% ⓘ
Absorption Permeability MDCK NA ● NA ⓘ
Absorption Permeability PAMPA NA ● NA ⓘ
Distribution Tissue Distribution BBB 1 ● 69.73% ⓘ
Metabolism CYP450 Enzymes CYP3A4 inhibitor 0 ● 82.45% ⓘ
Metabolism CYP450 Enzymes CYP2B6 inhibitor 0 ● 63.39% ⓘ
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 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 CYP2C9i inhibitor NA ● NA ⓘ
Metabolism Hepatic Stability UGT substrate 1 ● 40.52% ⓘ
Metabolism Hepatic Stability HLM NA ● NA ⓘ
Metabolism Hepatic Stability RLM NA ● NA ⓘ
Excretion Clearance & Half-life CLp 0 ● 6.46% ⓘ
Excretion Clearance & Half-life CLr 0 ● 43.38% ⓘ
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 MATE1 inhibitor 0 ● 90.91% ⓘ
Excretion Transporters P-gp inhibitor 0 ● 67.51% ⓘ
Excretion Transporters P-gp substrate 0 ● 54.14% ⓘ
Excretion Transporters OCT2 inhibitor NA ● NA ⓘ
Excretion Transporters BCRP inhibitor NA ● NA ⓘ
Excretion Transporters BSEP inhibitor 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 Hemolytic toxicity 0 ● 32.73% ⓘ
Toxicity Cellular Toxicity MMP 0 ● 83.73% ⓘ
Toxicity Cellular Toxicity Mitochondrial toxicity 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 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 0 ● 85.82% ⓘ
Toxicity Endocrine Disruption AhR 0 ● 90.08% ⓘ
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 Genotoxicity Ames mutagenesis NA ● NA ⓘ
Toxicity Genotoxicity Micronucleus NA ● NA ⓘ
Toxicity Organ Toxicity DILI 1 ● 55.48% ⓘ
Toxicity Organ Toxicity Respiratory toxicity 1 ● 89.23% ⓘ
Toxicity Organ Toxicity Nephrotoxicity NA ● NA ⓘ
Toxicity Organ Toxicity Ototoxicity NA ● NA ⓘ
Toxicity Photoinduced Toxicity Photoinduced toxicity 1 ● 44.75% ⓘ
Toxicity Photoinduced Toxicity Photoallergy 1 ● 41.65% ⓘ
Toxicity Photoinduced Toxicity Phototoxicity NA ● NA ⓘ
Toxicity Reproductive Toxicity Reproductive toxicity 1 ● 77.82% ⓘ
Toxicity Skin & Eye Toxicity Eye corrosion 0 ● 93.33% ⓘ
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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