Cefyl (Predicted)

Basic Info

FADB-China IDP2217
Molecular NameCefyl
Basis for prediction Ceftiofur
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6579
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9028
Similarity (based on MCS)0.1136
2D StructureNo image
SMILESCON=C(C(=O)NC1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(C)CSC12)c1csc(N)n1
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-0.9829
Human Intestinal AbsorptionHIA+0.6421
Caco-2 PermeabilityCaco2-0.7130
P-glycoprotein SubstrateSubstrate0.7326
P-glycoprotein InhibitorNon-inhibitor0.7661
Inhibitor0.8870
Renal Organic Cation TransporterNon-inhibitor0.8788
Distribution
Subcellular localizationLysosome0.4660
Metabolism
CYP450 2C9 SubstrateNon-substrate0.9056
CYP450 2D6 SubstrateNon-substrate0.8164
CYP450 3A4 SubstrateSubstrate0.6034
CYP450 1A2 InhibitorNon-inhibitor0.7454
CYP450 2C9 InhibitorNon-inhibitor0.7202
CYP450 2D6 InhibitorNon-inhibitor0.8809
CYP450 2C19 InhibitorNon-inhibitor0.6663
CYP450 3A4 InhibitorInhibitor0.6783
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.7751
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9937
Non-inhibitor0.8319
AMES ToxicityNon AMES toxic0.8794
CarcinogensNon-carcinogens0.8299
Fish ToxicityHigh FHMT0.9635
Tetrahymena Pyriformis ToxicityHigh TPT0.9520
Honey Bee ToxicityLow HBT0.5464
BiodegradationNot ready biodegradable0.9967
Acute Oral ToxicityIV0.4760
Carcinogenicity (Three-class)Non-required0.5248

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.2580LogS
Caco-2 Permeability0.4380LogPapp, cm/s
Rat Acute Toxicity2.1301LD50, mol/kg
Fish Toxicity1.2455pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.5778pIGC50, ug/L

References

TitleData Sources
Source CAC Veterinary Drug
PubChem LinkURL Link