Cefditorin pivoxil (Predicted)

Basic Info

FADB-China IDP2227
Molecular NameCefditorin pivoxil
Basis for prediction Ceftiofur
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6063
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8572
Similarity (based on MCS)0.5306
2D StructureNo image
SMILESCON=C(C(=O)NC1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(C=Cc3scnc3C)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-0.9812
Human Intestinal AbsorptionHIA-0.5562
Caco-2 PermeabilityCaco2-0.7149
P-glycoprotein SubstrateSubstrate0.7322
P-glycoprotein InhibitorNon-inhibitor0.8102
Inhibitor0.7807
Renal Organic Cation TransporterNon-inhibitor0.8622
Distribution
Subcellular localizationLysosome0.4640
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8964
CYP450 2D6 SubstrateNon-substrate0.8180
CYP450 3A4 SubstrateSubstrate0.5922
CYP450 1A2 InhibitorNon-inhibitor0.7334
CYP450 2C9 InhibitorNon-inhibitor0.7042
CYP450 2D6 InhibitorNon-inhibitor0.8798
CYP450 2C19 InhibitorNon-inhibitor0.6626
CYP450 3A4 InhibitorInhibitor0.7960
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.7481
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9949
Non-inhibitor0.7956
AMES ToxicityNon AMES toxic0.9132
CarcinogensNon-carcinogens0.8358
Fish ToxicityHigh FHMT0.9144
Tetrahymena Pyriformis ToxicityHigh TPT0.9408
Honey Bee ToxicityLow HBT0.5764
BiodegradationNot ready biodegradable0.9947
Acute Oral ToxicityIV0.6131
Carcinogenicity (Three-class)Non-required0.5378

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.1923LogS
Caco-2 Permeability0.4240LogPapp, cm/s
Rat Acute Toxicity2.1164LD50, mol/kg
Fish Toxicity1.2525pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.5767pIGC50, ug/L

References

TitleData Sources
Source ToxCast & Tox21 Chemicals
PubChem LinkURL Link