Cefteram (Predicted)

Basic Info

FADB-China IDP2233
Molecular NameCefteram
Basis for prediction Ceftiofur
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7321
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8660
Similarity (based on MCS)0.6500
2D StructureNo image
SMILESCON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(Cn3nnc(C)n3)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-0.9678
Human Intestinal AbsorptionHIA+0.5900
Caco-2 PermeabilityCaco2-0.7455
P-glycoprotein SubstrateSubstrate0.8056
P-glycoprotein InhibitorNon-inhibitor0.9247
Non-inhibitor0.6605
Renal Organic Cation TransporterNon-inhibitor0.8052
Distribution
Subcellular localizationMitochondria0.4207
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8537
CYP450 2D6 SubstrateNon-substrate0.8170
CYP450 3A4 SubstrateSubstrate0.5337
CYP450 1A2 InhibitorNon-inhibitor0.7905
CYP450 2C9 InhibitorNon-inhibitor0.7874
CYP450 2D6 InhibitorNon-inhibitor0.8954
CYP450 2C19 InhibitorNon-inhibitor0.7700
CYP450 3A4 InhibitorNon-inhibitor0.7055
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8386
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9486
Non-inhibitor0.8126
AMES ToxicityNon AMES toxic0.7756
CarcinogensNon-carcinogens0.8781
Fish ToxicityHigh FHMT0.8548
Tetrahymena Pyriformis ToxicityHigh TPT0.9379
Honey Bee ToxicityLow HBT0.6119
BiodegradationNot ready biodegradable0.9097
Acute Oral ToxicityIV0.4452
Carcinogenicity (Three-class)Non-required0.4915

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.7936LogS
Caco-2 Permeability-0.4693LogPapp, cm/s
Rat Acute Toxicity2.0251LD50, mol/kg
Fish Toxicity1.3804pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.5337pIGC50, ug/L

References

TitleData Sources
Source ToxCast & Tox21 Chemicals
PubChem LinkURL Link