Cefditoren (Predicted)

Basic Info

FADB-China IDP2204
Molecular NameCefditoren
Basis for prediction Ceftiofur
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6754
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8709
Similarity (based on MCS)0.6341
2D StructureNo image
SMILESCON=C(C(=O)NC1C(=O)N2C(C(=O)O)=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-0.9894
Human Intestinal AbsorptionHIA+0.6124
Caco-2 PermeabilityCaco2-0.7369
P-glycoprotein SubstrateSubstrate0.6427
P-glycoprotein InhibitorNon-inhibitor0.9042
Non-inhibitor0.7141
Renal Organic Cation TransporterNon-inhibitor0.8873
Distribution
Subcellular localizationMitochondria0.3935
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8481
CYP450 2D6 SubstrateNon-substrate0.8288
CYP450 3A4 SubstrateNon-substrate0.5000
CYP450 1A2 InhibitorNon-inhibitor0.7687
CYP450 2C9 InhibitorNon-inhibitor0.7816
CYP450 2D6 InhibitorNon-inhibitor0.8920
CYP450 2C19 InhibitorNon-inhibitor0.7665
CYP450 3A4 InhibitorNon-inhibitor0.7867
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9431
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9939
Non-inhibitor0.8831
AMES ToxicityNon AMES toxic0.7987
CarcinogensNon-carcinogens0.8588
Fish ToxicityHigh FHMT0.8579
Tetrahymena Pyriformis ToxicityHigh TPT0.9152
Honey Bee ToxicityLow HBT0.6414
BiodegradationNot ready biodegradable0.9840
Acute Oral ToxicityIV0.5377
Carcinogenicity (Three-class)Non-required0.5420

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.7356LogS
Caco-2 Permeability0.0693LogPapp, cm/s
Rat Acute Toxicity1.8714LD50, mol/kg
Fish Toxicity1.3195pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.5436pIGC50, ug/L

References

TitleData Sources
Source DrugBank
PubChem LinkURL Link