Desfuroylceftiofur (Predicted)

Basic Info

FADB-China IDP2220
Molecular NameDesfuroylceftiofur
Basis for prediction Ceftiofur
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7902
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9332
Similarity (based on MCS)0.7941
2D StructureNo image
SMILESCON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CS)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-0.9770
Human Intestinal AbsorptionHIA+0.7103
Caco-2 PermeabilityCaco2-0.7679
P-glycoprotein SubstrateSubstrate0.6678
P-glycoprotein InhibitorNon-inhibitor0.9246
Non-inhibitor0.8160
Renal Organic Cation TransporterNon-inhibitor0.8575
Distribution
Subcellular localizationMitochondria0.3519
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8377
CYP450 2D6 SubstrateNon-substrate0.8186
CYP450 3A4 SubstrateNon-substrate0.5444
CYP450 1A2 InhibitorNon-inhibitor0.7647
CYP450 2C9 InhibitorNon-inhibitor0.8032
CYP450 2D6 InhibitorNon-inhibitor0.8830
CYP450 2C19 InhibitorNon-inhibitor0.7752
CYP450 3A4 InhibitorNon-inhibitor0.7738
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8934
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9750
Non-inhibitor0.8604
AMES ToxicityNon AMES toxic0.8443
CarcinogensNon-carcinogens0.8778
Fish ToxicityHigh FHMT0.9110
Tetrahymena Pyriformis ToxicityHigh TPT0.8989
Honey Bee ToxicityLow HBT0.6074
BiodegradationNot ready biodegradable0.9891
Acute Oral ToxicityIV0.5407
Carcinogenicity (Three-class)Non-required0.5125

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.5846LogS
Caco-2 Permeability-0.3247LogPapp, cm/s
Rat Acute Toxicity1.7820LD50, mol/kg
Fish Toxicity1.4111pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.4936pIGC50, ug/L

References

TitleData Sources
Source CAC Veterinary Drug
PubChem LinkURL Link