Ceftriaxone (Predicted)

Basic Info

FADB-China IDP2215
Molecular NameCeftriaxone
Basis for prediction Ceftiofur
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7395
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8636
Similarity (based on MCS)0.6667
2D StructureNo image
SMILESCON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nc(=O)c(=O)[nH]n3C)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-0.9748
Human Intestinal AbsorptionHIA-0.9520
Caco-2 PermeabilityCaco2-0.8957
P-glycoprotein SubstrateSubstrate0.7260
P-glycoprotein InhibitorNon-inhibitor0.8942
Inhibitor0.5293
Renal Organic Cation TransporterNon-inhibitor0.8024
Distribution
Subcellular localizationMitochondria0.4446
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7943
CYP450 2D6 SubstrateNon-substrate0.8172
CYP450 3A4 SubstrateSubstrate0.5374
CYP450 1A2 InhibitorNon-inhibitor0.7538
CYP450 2C9 InhibitorNon-inhibitor0.7088
CYP450 2D6 InhibitorNon-inhibitor0.8666
CYP450 2C19 InhibitorNon-inhibitor0.7034
CYP450 3A4 InhibitorInhibitor0.6432
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.5509
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9865
Non-inhibitor0.6145
AMES ToxicityNon AMES toxic0.7336
CarcinogensNon-carcinogens0.8392
Fish ToxicityHigh FHMT0.9909
Tetrahymena Pyriformis ToxicityHigh TPT0.9415
Honey Bee ToxicityLow HBT0.6704
BiodegradationNot ready biodegradable0.9968
Acute Oral ToxicityIII0.4938
Carcinogenicity (Three-class)Non-required0.5045

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.0870LogS
Caco-2 Permeability-0.7547LogPapp, cm/s
Rat Acute Toxicity2.1681LD50, mol/kg
Fish Toxicity1.2811pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.5949pIGC50, ug/L

References

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