Sparfloxacin (Predicted)

Basic Info

FADB-China IDP2088
Molecular NameSparfloxacin
Basis for prediction Ciprofloxacin
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.4393
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.7938
Similarity (based on MCS)0.8571
2D StructureNo image
SMILESCC1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC(C)N1
CFM-ID 3.0 (Copy SMILES to the website's input box)URL Link
Update DateJul 30, 2019 14:16

ADMET

Model Result Probability
Absorption
Blood-Brain BarrierBBB-0.9670
Human Intestinal AbsorptionHIA+0.9845
Caco-2 PermeabilityCaco2+0.8866
P-glycoprotein SubstrateSubstrate0.8118
P-glycoprotein InhibitorNon-inhibitor0.9345
Non-inhibitor0.9183
Renal Organic Cation TransporterNon-inhibitor0.8154
Distribution
Subcellular localizationLysosome0.7285
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8794
CYP450 2D6 SubstrateNon-substrate0.8787
CYP450 3A4 SubstrateNon-substrate0.6465
CYP450 1A2 InhibitorNon-inhibitor0.8200
CYP450 2C9 InhibitorNon-inhibitor0.8400
CYP450 2D6 InhibitorNon-inhibitor0.8900
CYP450 2C19 InhibitorNon-inhibitor0.8339
CYP450 3A4 InhibitorNon-inhibitor0.8500
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.7377
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9670
Non-inhibitor0.7961
AMES ToxicityAMES toxic0.6341
CarcinogensNon-carcinogens0.8044
Fish ToxicityHigh FHMT0.9867
Tetrahymena Pyriformis ToxicityHigh TPT0.9095
Honey Bee ToxicityLow HBT0.8913
BiodegradationNot ready biodegradable1.0000
Acute Oral ToxicityIII0.7719
Carcinogenicity (Three-class)Non-required0.5268

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.5085LogS
Caco-2 Permeability1.0480LogPapp, cm/s
Rat Acute Toxicity1.9265LD50, mol/kg
Fish Toxicity1.3623pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.5236pIGC50, ug/L

References

TitleData Sources
Source DrugBank, CAC Veterinary Drug, ToxCast & Tox21 Chemicals
PubChem LinkURL Link