Florfenicol (Predicted)

Basic Info

FADB-China IDP0094
Molecular NameFlorfenicol
Basis for prediction Thiamphenicol
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.8730
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8655
Similarity (based on MCS)0.9091
2D StructureNo image
SMILESCS(=O)(=O)c1ccc(C(O)C(CF)NC(=O)C(Cl)Cl)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+0.9437
Human Intestinal AbsorptionHIA+0.9767
Caco-2 PermeabilityCaco2-0.6179
P-glycoprotein SubstrateNon-substrate0.7405
P-glycoprotein InhibitorNon-inhibitor0.9421
Non-inhibitor0.9666
Renal Organic Cation TransporterNon-inhibitor0.9225
Distribution
Subcellular localizationMitochondria0.6070
Metabolism
CYP450 2C9 SubstrateNon-substrate0.6049
CYP450 2D6 SubstrateNon-substrate0.8078
CYP450 3A4 SubstrateNon-substrate0.5388
CYP450 1A2 InhibitorNon-inhibitor0.9046
CYP450 2C9 InhibitorNon-inhibitor0.9071
CYP450 2D6 InhibitorNon-inhibitor0.9231
CYP450 2C19 InhibitorNon-inhibitor0.9026
CYP450 3A4 InhibitorNon-inhibitor0.8308
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8681
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9973
Non-inhibitor0.9057
AMES ToxicityNon AMES toxic0.7521
CarcinogensNon-carcinogens0.6382
Fish ToxicityHigh FHMT0.5644
Tetrahymena Pyriformis ToxicityHigh TPT0.5901
Honey Bee ToxicityLow HBT0.6486
BiodegradationNot ready biodegradable0.8732
Acute Oral ToxicityIII0.5858
Carcinogenicity (Three-class)Non-required0.6826

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.5258LogS
Caco-2 Permeability0.4988LogPapp, cm/s
Rat Acute Toxicity2.3560LD50, mol/kg
Fish Toxicity1.8001pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.2021pIGC50, ug/L

References

TitleData Sources
Source CAC Veterinary Drug
PubChem LinkURL Link