Cefetamet pivoxil HCl (Predicted)

Basic Info

FADB-China IDP2234
Molecular NameCefetamet pivoxil HCl
Basis for prediction Ceftiofur
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6522
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9028
Similarity (based on MCS)0.1124
2D StructureNo image
SMILESCON=C(C(=O)NC1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(C)CSC12)c1csc(N)n1.Cl
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-0.9800
Human Intestinal AbsorptionHIA+0.8638
Caco-2 PermeabilityCaco2-0.6924
P-glycoprotein SubstrateSubstrate0.6958
P-glycoprotein InhibitorNon-inhibitor0.7958
Inhibitor0.8945
Renal Organic Cation TransporterNon-inhibitor0.8770
Distribution
Subcellular localizationLysosome0.5166
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8827
CYP450 2D6 SubstrateNon-substrate0.8150
CYP450 3A4 SubstrateSubstrate0.6303
CYP450 1A2 InhibitorNon-inhibitor0.7223
CYP450 2C9 InhibitorNon-inhibitor0.6963
CYP450 2D6 InhibitorNon-inhibitor0.8745
CYP450 2C19 InhibitorNon-inhibitor0.6385
CYP450 3A4 InhibitorInhibitor0.6840
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.7450
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9933
Non-inhibitor0.8183
AMES ToxicityNon AMES toxic0.8285
CarcinogensNon-carcinogens0.7895
Fish ToxicityHigh FHMT0.9761
Tetrahymena Pyriformis ToxicityHigh TPT0.9716
Honey Bee ToxicityLow HBT0.5916
BiodegradationNot ready biodegradable1.0000
Acute Oral ToxicityIII0.4859
Carcinogenicity (Three-class)Non-required0.5172

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.4102LogS
Caco-2 Permeability0.4716LogPapp, cm/s
Rat Acute Toxicity2.2501LD50, mol/kg
Fish Toxicity1.2069pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.6219pIGC50, ug/L

References

TitleData Sources
Source ToxCast & Tox21 Chemicals
PubChem LinkURL Link