Cefotaxime (Predicted)

Basic Info

FADB-China IDP2209
Molecular NameCefotaxime
Basis for prediction Ceftiofur
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7814
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8770
Similarity (based on MCS)0.1190
2D StructureNo image
SMILESCON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(COC(C)=O)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-0.9877
Human Intestinal AbsorptionHIA-0.6285
Caco-2 PermeabilityCaco2-0.7610
P-glycoprotein SubstrateSubstrate0.7271
P-glycoprotein InhibitorNon-inhibitor0.9091
Inhibitor0.5397
Renal Organic Cation TransporterNon-inhibitor0.8465
Distribution
Subcellular localizationLysosome0.3788
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8527
CYP450 2D6 SubstrateNon-substrate0.8222
CYP450 3A4 SubstrateNon-substrate0.5000
CYP450 1A2 InhibitorNon-inhibitor0.8014
CYP450 2C9 InhibitorNon-inhibitor0.8120
CYP450 2D6 InhibitorNon-inhibitor0.8945
CYP450 2C19 InhibitorNon-inhibitor0.7749
CYP450 3A4 InhibitorNon-inhibitor0.7505
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9174
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9873
Non-inhibitor0.8723
AMES ToxicityNon AMES toxic0.8513
CarcinogensNon-carcinogens0.8653
Fish ToxicityHigh FHMT0.9697
Tetrahymena Pyriformis ToxicityHigh TPT0.9397
Honey Bee ToxicityLow HBT0.5975
BiodegradationNot ready biodegradable0.9931
Acute Oral ToxicityIV0.5383
Carcinogenicity (Three-class)Non-required0.5207

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.8232LogS
Caco-2 Permeability-0.2132LogPapp, cm/s
Rat Acute Toxicity1.7964LD50, mol/kg
Fish Toxicity1.2877pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.5320pIGC50, ug/L

References

TitleData Sources
Source DrugBank, CAC Veterinary Drug,
PubChem LinkURL Link