Enrofloxacin (Predicted)

Basic Info

FADB-China IDP2076
Molecular NameEnrofloxacin
Basis for prediction Perfloxacin
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7186
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9514
Similarity (based on MCS)0.8519
2D StructureNo image
SMILESCCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)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-0.9490
Human Intestinal AbsorptionHIA+0.9919
Caco-2 PermeabilityCaco2+0.7513
P-glycoprotein SubstrateSubstrate0.8137
P-glycoprotein InhibitorNon-inhibitor0.7791
Non-inhibitor0.8534
Renal Organic Cation TransporterNon-inhibitor0.6647
Distribution
Subcellular localizationMitochondria0.4936
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8217
CYP450 2D6 SubstrateNon-substrate0.8575
CYP450 3A4 SubstrateNon-substrate0.7024
CYP450 1A2 InhibitorNon-inhibitor0.9189
CYP450 2C9 InhibitorNon-inhibitor0.8878
CYP450 2D6 InhibitorNon-inhibitor0.8643
CYP450 2C19 InhibitorNon-inhibitor0.8427
CYP450 3A4 InhibitorNon-inhibitor0.8899
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.5197
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.7880
Non-inhibitor0.7518
AMES ToxicityAMES toxic0.9107
CarcinogensNon-carcinogens0.8649
Fish ToxicityHigh FHMT0.9979
Tetrahymena Pyriformis ToxicityHigh TPT0.9594
Honey Bee ToxicityLow HBT0.8959
BiodegradationNot ready biodegradable1.0000
Acute Oral ToxicityIII0.8000
Carcinogenicity (Three-class)Non-required0.5950

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.9280LogS
Caco-2 Permeability1.0744LogPapp, cm/s
Rat Acute Toxicity1.8878LD50, mol/kg
Fish Toxicity1.1060pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.6797pIGC50, ug/L

References

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