Cefetamet (Predicted)

Basic Info

FADB-China IDP2221
Molecular NameCefetamet
Basis for prediction Ceftiofur
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7426
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9205
Similarity (based on MCS)0.7647
2D StructureNo image
SMILESCON=C(C(=O)NC1C(=O)N2C(C(=O)O)=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-0.9902
Human Intestinal AbsorptionHIA+0.7791
Caco-2 PermeabilityCaco2-0.7361
P-glycoprotein SubstrateSubstrate0.6431
P-glycoprotein InhibitorNon-inhibitor0.8785
Non-inhibitor0.5144
Renal Organic Cation TransporterNon-inhibitor0.9001
Distribution
Subcellular localizationPlasma membrane0.3317
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8607
CYP450 2D6 SubstrateNon-substrate0.8249
CYP450 3A4 SubstrateSubstrate0.5194
CYP450 1A2 InhibitorNon-inhibitor0.7883
CYP450 2C9 InhibitorNon-inhibitor0.8015
CYP450 2D6 InhibitorNon-inhibitor0.8968
CYP450 2C19 InhibitorNon-inhibitor0.7618
CYP450 3A4 InhibitorNon-inhibitor0.8547
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9447
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9925
Non-inhibitor0.9063
AMES ToxicityNon AMES toxic0.7914
CarcinogensNon-carcinogens0.8518
Fish ToxicityHigh FHMT0.9388
Tetrahymena Pyriformis ToxicityHigh TPT0.9326
Honey Bee ToxicityLow HBT0.6102
BiodegradationNot ready biodegradable0.9907
Acute Oral ToxicityIV0.4734
Carcinogenicity (Three-class)Non-required0.5327

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.7953LogS
Caco-2 Permeability0.1079LogPapp, cm/s
Rat Acute Toxicity1.8966LD50, mol/kg
Fish Toxicity1.2991pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.5380pIGC50, ug/L

References

TitleData Sources
Source , CAC Veterinary Drug
PubChem LinkURL Link