Cefixime (Predicted)

Basic Info

FADB-China IDP2201
Molecular NameCefixime
Basis for prediction Ceftiofur
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6698
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8912
Similarity (based on MCS)0.6842
2D StructureNo image
SMILESC=CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOCC(=O)O)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-0.9704
Human Intestinal AbsorptionHIA-0.7776
Caco-2 PermeabilityCaco2-0.7432
P-glycoprotein SubstrateSubstrate0.6934
P-glycoprotein InhibitorNon-inhibitor0.8863
Non-inhibitor0.8724
Renal Organic Cation TransporterNon-inhibitor0.8301
Distribution
Subcellular localizationMitochondria0.3610
Metabolism
CYP450 2C9 SubstrateNon-substrate0.9002
CYP450 2D6 SubstrateNon-substrate0.8161
CYP450 3A4 SubstrateNon-substrate0.5000
CYP450 1A2 InhibitorNon-inhibitor0.9045
CYP450 2C9 InhibitorNon-inhibitor0.9070
CYP450 2D6 InhibitorNon-inhibitor0.9231
CYP450 2C19 InhibitorNon-inhibitor0.9026
CYP450 3A4 InhibitorNon-inhibitor0.8309
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9029
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9897
Non-inhibitor0.8950
AMES ToxicityNon AMES toxic0.7495
CarcinogensNon-carcinogens0.8549
Fish ToxicityHigh FHMT0.9724
Tetrahymena Pyriformis ToxicityHigh TPT0.9239
Honey Bee ToxicityLow HBT0.6562
BiodegradationNot ready biodegradable0.9911
Acute Oral ToxicityIV0.6139
Carcinogenicity (Three-class)Non-required0.4662

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.6124LogS
Caco-2 Permeability-0.4394LogPapp, cm/s
Rat Acute Toxicity1.6878LD50, mol/kg
Fish Toxicity1.3462pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.5181pIGC50, ug/L

References

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