Pefloxacin mesylate (Predicted)

Basic Info

FADB-China IDP0085
Molecular NamePefloxacin mesylate
Basis for prediction Perfloxacin
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.9412
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9888
Similarity (based on MCS)0.8276
2D StructureNo image
SMILESCCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21.CS(=O)(=O)O
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-0.8625
Human Intestinal AbsorptionHIA+0.9364
Caco-2 PermeabilityCaco2-0.5472
P-glycoprotein SubstrateSubstrate0.7382
P-glycoprotein InhibitorNon-inhibitor0.5971
Non-inhibitor0.9624
Renal Organic Cation TransporterNon-inhibitor0.8472
Distribution
Subcellular localizationPlasma membrane0.4536
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8667
CYP450 2D6 SubstrateNon-substrate0.8131
CYP450 3A4 SubstrateNon-substrate0.5366
CYP450 1A2 InhibitorNon-inhibitor0.7624
CYP450 2C9 InhibitorNon-inhibitor0.7212
CYP450 2D6 InhibitorNon-inhibitor0.8472
CYP450 2C19 InhibitorNon-inhibitor0.6776
CYP450 3A4 InhibitorNon-inhibitor0.9278
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.6654
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.5058
Inhibitor0.6170
AMES ToxicityNon AMES toxic0.5000
CarcinogensCarcinogens 0.5683
Fish ToxicityHigh FHMT0.9992
Tetrahymena Pyriformis ToxicityHigh TPT0.9561
Honey Bee ToxicityLow HBT0.7354
BiodegradationNot ready biodegradable1.0000
Acute Oral ToxicityIII0.6119
Carcinogenicity (Three-class)Non-required0.5917

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.9368LogS
Caco-2 Permeability0.5912LogPapp, cm/s
Rat Acute Toxicity2.5486LD50, mol/kg
Fish Toxicity1.2958pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.5952pIGC50, ug/L

References

TitleData Sources
Source ToxCast & Tox21 Chemicals
PubChem LinkURL Link