Details of the Drug ADMET Endpoint

General Information of Drug (ID: DMB4HCT)

Drug Name
Sparfloxacin
Synonyms
Esparfloxacino; SPFX; Spara; Sparfloxacine; Sparfloxacinum; Zagam; AT 4140; CP 103826; PD 131501; PD131501; AT-4140; CP-103826; DRG-0143; Esparfloxacino [INN-Spanish]; Liposome-encapsulated sparfloxacin; PD 1315-1; PD-131501; RP-64206; Respipac (TN); Sparfloxacin & RU 40555; Sparfloxacine [INN-French]; Sparfloxacinum [INN-Latin]; Zagam (TN); Sparfloxacin, cis-isomer; Sparfloxacin (JAN/USAN/INN); Sparfloxacin [USAN:BAN:INN:JAN]; Cis-5-Amino-1-cyclopropyl-7-(3,5-dimethyl-1-piperazinyl)-6,8-difluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid; (cis)-5-amino-1-cyclopropyl-7-(3,5-dimethyl-1-piperazinyl)-6,8-difluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid; 5-Amino-1-cyclohexyl-7-(cis-3,5-dimethylpiperazino)-6,8-difluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid; 5-Amino-1-cyclopropyl-7-(cis-3,5-dimethyl)-6,8-difluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid & RU 40555; 5-Amino-1-cyclopropyl-7-(cis-3,5-dimethyl-1-piperazinyl)-6,8-difluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid; 5-amino-1-cyclopropyl-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6,8-difluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid; 5-amino-1-cyclopropyl-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
Therapeutic Class
Antibiotics
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
Basic Physicochemical Property
EndPoint Value Percentile Histogram
Molecular Weight (MW) 392.41 64.7%
Number of Atoms (nAtom) 28 68.06%
Number of Heteroatoms (nHet) 9 81.35%
Number of Rings (nRing) 4 85.01%
Number of Rotatable Bonds (nRot) 3 41.43%
Number of Hydrogen Bond Acceptors (HBA) 6 78.6%
Number of Hydrogen Bond Donors (HBD) 3 86.25%
Topological Polar Surface Area (TPSA) 100.59 73.24%
n-Octanol/Water Partition Coefficient (SlogP) 2.08 36.83%

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 -0.15 8.71% ⓘ
Absorption Lipophilicity & Solubility Solubility -3.37 34.94% ⓘ
Distribution Protein Binding PPB 0.45 21.11% ⓘ
Distribution Tissue Distribution VDss 0.59 76.64% ⓘ
Distribution Tissue Distribution PPBR NA NA ⓘ
Excretion Clearance & Half-life T1/2 20 81.77% ⓘ
Excretion Clearance & Half-life MRT 24 87.42% ⓘ
Excretion Clearance & Half-life logCL(ml/min/k) 0.43 34.5% ⓘ
Excretion Clearance & Half-life Clearance NA NA ⓘ
Toxicity Acute & Repeated Dose Acute oral toxicity NA NA ⓘ
Toxicity Acute & Repeated Dose FDAMDD 1.77 47.01% ⓘ
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 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 0 ● 6.46% ⓘ
Excretion Clearance & Half-life CLr 0 ● 43.38% ⓘ
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) 0 ● 78.82% ⓘ
Toxicity Cardiotoxicity hERG(10μM) 0 ● 43.82% ⓘ
Toxicity Cardiotoxicity hERG(30μM) 1 ● 74.41% ⓘ
Toxicity Cardiotoxicity hERG(<1μM >10μM) 0 ● 67.42% ⓘ
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 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 0 ● 88.77% ⓘ
Toxicity Endocrine Disruption ER 0 ● 91.58% ⓘ
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 AR-LBD 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 1 ● 55.48% ⓘ
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 1 ● 44.75% ⓘ
Toxicity Photoinduced Toxicity Phototoxicity 1 ● 40.44% ⓘ
Toxicity Photoinduced Toxicity Photoallergy 1 ● 41.65% ⓘ
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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