Cefpodoxime proxetil (Predicted)

Basic Info

FADB-China IDP2218
Molecular NameCefpodoxime proxetil
Basis for prediction Ceftiofur
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6527
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8670
Similarity (based on MCS)0.5778
2D StructureNo image
SMILESCOCC1=C(C(=O)OC(C)OC(=O)OC(C)C)N2C(=O)C(NC(=O)C(=NOC)c3csc(N)n3)C2SC1
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-0.9767
Human Intestinal AbsorptionHIA+0.9157
Caco-2 PermeabilityCaco2-0.6949
P-glycoprotein SubstrateSubstrate0.7682
P-glycoprotein InhibitorNon-inhibitor0.6257
Inhibitor0.7945
Renal Organic Cation TransporterNon-inhibitor0.8456
Distribution
Subcellular localizationLysosome0.4502
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8917
CYP450 2D6 SubstrateNon-substrate0.8139
CYP450 3A4 SubstrateSubstrate0.6158
CYP450 1A2 InhibitorNon-inhibitor0.7287
CYP450 2C9 InhibitorNon-inhibitor0.7275
CYP450 2D6 InhibitorNon-inhibitor0.8825
CYP450 2C19 InhibitorNon-inhibitor0.6698
CYP450 3A4 InhibitorNon-inhibitor0.6351
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8193
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9708
Non-inhibitor0.7666
AMES ToxicityNon AMES toxic0.7929
CarcinogensNon-carcinogens0.8440
Fish ToxicityHigh FHMT0.9384
Tetrahymena Pyriformis ToxicityHigh TPT0.9323
Honey Bee ToxicityLow HBT0.5513
BiodegradationNot ready biodegradable0.9794
Acute Oral ToxicityIII0.7959
Carcinogenicity (Three-class)Non-required0.5064

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.0724LogS
Caco-2 Permeability0.3284LogPapp, cm/s
Rat Acute Toxicity2.1750LD50, mol/kg
Fish Toxicity1.2244pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.5512pIGC50, ug/L

References

TitleData Sources
Source CAC Veterinary Drug, ToxCast & Tox21 Chemicals
PubChem LinkURL Link