Pefloxacin (Predicted)

Basic Info

FADB-China IDP2085
Molecular NamePefloxacin
Basis for prediction Ciprofloxacin
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6173
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9449
Similarity (based on MCS)0.8462
2D StructureNo image
SMILESCCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21
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-0.9651
Human Intestinal AbsorptionHIA+0.9914
Caco-2 PermeabilityCaco2+0.9002
P-glycoprotein SubstrateSubstrate0.8136
P-glycoprotein InhibitorNon-inhibitor0.8781
Non-inhibitor0.8382
Renal Organic Cation TransporterNon-inhibitor0.6812
Distribution
Subcellular localizationLysosome0.3838
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8645
CYP450 2D6 SubstrateNon-substrate0.9116
CYP450 3A4 SubstrateNon-substrate0.6809
CYP450 1A2 InhibitorNon-inhibitor0.9275
CYP450 2C9 InhibitorNon-inhibitor0.9206
CYP450 2D6 InhibitorNon-inhibitor0.9112
CYP450 2C19 InhibitorNon-inhibitor0.8584
CYP450 3A4 InhibitorNon-inhibitor0.9524
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.6784
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.7983
Non-inhibitor0.7795
AMES ToxicityAMES toxic0.9108
CarcinogensNon-carcinogens0.8816
Fish ToxicityHigh FHMT0.9986
Tetrahymena Pyriformis ToxicityHigh TPT0.9611
Honey Bee ToxicityLow HBT0.8887
BiodegradationNot ready biodegradable1.0000
Acute Oral ToxicityIII0.8243
Carcinogenicity (Three-class)Non-required0.6183

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.9171LogS
Caco-2 Permeability1.2731LogPapp, cm/s
Rat Acute Toxicity1.9255LD50, mol/kg
Fish Toxicity1.0664pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.7446pIGC50, ug/L

References

TitleData Sources
Source DrugBank, CAC Veterinary Drug,
PubChem LinkURL Link