Fleroxacin (Predicted)

Basic Info

FADB-China IDP2075
Molecular NameFleroxacin
Basis for prediction Perfloxacin
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6506
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8891
Similarity (based on MCS)0.9231
2D StructureNo image
SMILESCN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)CC1
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-0.9653
Human Intestinal AbsorptionHIA+0.9839
Caco-2 PermeabilityCaco2+0.8866
P-glycoprotein SubstrateSubstrate0.7862
P-glycoprotein InhibitorNon-inhibitor0.8745
Non-inhibitor0.7119
Renal Organic Cation TransporterNon-inhibitor0.5888
Distribution
Subcellular localizationMitochondria0.4041
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8157
CYP450 2D6 SubstrateNon-substrate0.8903
CYP450 3A4 SubstrateNon-substrate0.6813
CYP450 1A2 InhibitorNon-inhibitor0.9203
CYP450 2C9 InhibitorNon-inhibitor0.9214
CYP450 2D6 InhibitorNon-inhibitor0.9223
CYP450 2C19 InhibitorNon-inhibitor0.8571
CYP450 3A4 InhibitorNon-inhibitor0.9369
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.6581
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.7083
Non-inhibitor0.7908
AMES ToxicityAMES toxic0.9108
CarcinogensNon-carcinogens0.9142
Fish ToxicityHigh FHMT0.9985
Tetrahymena Pyriformis ToxicityHigh TPT0.9360
Honey Bee ToxicityLow HBT0.9047
BiodegradationNot ready biodegradable1.0000
Acute Oral ToxicityIII0.8192
Carcinogenicity (Three-class)Non-required0.6148

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.7734LogS
Caco-2 Permeability1.1228LogPapp, cm/s
Rat Acute Toxicity1.9968LD50, mol/kg
Fish Toxicity1.0804pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.6899pIGC50, ug/L

References

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