Cefmenoxime hydrochloride (Predicted)

Basic Info

FADB-China IDP2224
Molecular NameCefmenoxime hydrochloride
Basis for prediction Ceftiofur
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5322
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8958
Similarity (based on MCS)0.3836
2D StructureNo image
SMILESCON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC12)c1csc(N)n1.CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)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-0.9785
Human Intestinal AbsorptionHIA-0.6633
Caco-2 PermeabilityCaco2-0.7714
P-glycoprotein SubstrateSubstrate0.7216
P-glycoprotein InhibitorNon-inhibitor0.8576
Inhibitor0.8386
Renal Organic Cation TransporterNon-inhibitor0.7927
Distribution
Subcellular localizationMitochondria0.4156
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7459
CYP450 2D6 SubstrateNon-substrate0.8142
CYP450 3A4 SubstrateSubstrate0.5662
CYP450 1A2 InhibitorNon-inhibitor0.7526
CYP450 2C9 InhibitorNon-inhibitor0.6771
CYP450 2D6 InhibitorNon-inhibitor0.8688
CYP450 2C19 InhibitorNon-inhibitor0.6715
CYP450 3A4 InhibitorInhibitor0.8568
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.5153
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9780
Non-inhibitor0.6895
AMES ToxicityNon AMES toxic0.7067
CarcinogensNon-carcinogens0.8155
Fish ToxicityHigh FHMT0.9871
Tetrahymena Pyriformis ToxicityHigh TPT0.9708
Honey Bee ToxicityLow HBT0.6676
BiodegradationNot ready biodegradable0.9955
Acute Oral ToxicityIII0.5024
Carcinogenicity (Three-class)Non-required0.4847

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.3617LogS
Caco-2 Permeability-0.3070LogPapp, cm/s
Rat Acute Toxicity2.2730LD50, mol/kg
Fish Toxicity1.2357pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.6668pIGC50, ug/L

References

TitleData Sources
Source ToxCast & Tox21 Chemicals
PubChem LinkURL Link