Cefmenoxime (Predicted)

Basic Info

FADB-China IDP2206
Molecular NameCefmenoxime
Basis for prediction Ceftiofur
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7632
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8958
Similarity (based on MCS)0.7179
2D StructureNo image
SMILESCON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)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-0.9756
Human Intestinal AbsorptionHIA-0.8906
Caco-2 PermeabilityCaco2-0.8215
P-glycoprotein SubstrateSubstrate0.7149
P-glycoprotein InhibitorNon-inhibitor0.9087
Inhibitor0.5588
Renal Organic Cation TransporterNon-inhibitor0.8324
Distribution
Subcellular localizationMitochondria0.4482
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8348
CYP450 2D6 SubstrateNon-substrate0.8180
CYP450 3A4 SubstrateNon-substrate0.5135
CYP450 1A2 InhibitorNon-inhibitor0.7839
CYP450 2C9 InhibitorNon-inhibitor0.7802
CYP450 2D6 InhibitorNon-inhibitor0.8903
CYP450 2C19 InhibitorNon-inhibitor0.7598
CYP450 3A4 InhibitorInhibitor0.6053
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.6981
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9800
Non-inhibitor0.7924
AMES ToxicityNon AMES toxic0.7685
CarcinogensNon-carcinogens0.8748
Fish ToxicityHigh FHMT0.9338
Tetrahymena Pyriformis ToxicityHigh TPT0.9270
Honey Bee ToxicityLow HBT0.6355
BiodegradationNot ready biodegradable0.9608
Acute Oral ToxicityIII0.4403
Carcinogenicity (Three-class)Non-required0.5111

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.9458LogS
Caco-2 Permeability-0.5852LogPapp, cm/s
Rat Acute Toxicity2.0641LD50, mol/kg
Fish Toxicity1.3574pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.5652pIGC50, ug/L

References

TitleData Sources
Source DrugBank,
PubChem LinkURL Link