Cefdinir (Predicted)

Basic Info

FADB-China IDP2202
Molecular NameCefdinir
Basis for prediction Ceftiofur
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6269
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8884
Similarity (based on MCS)0.7143
2D StructureNo image
SMILESC=CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NO)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-0.9659
Human Intestinal AbsorptionHIA-0.7692
Caco-2 PermeabilityCaco2-0.7205
P-glycoprotein SubstrateNon-substrate0.5185
P-glycoprotein InhibitorNon-inhibitor0.9298
Non-inhibitor0.9165
Renal Organic Cation TransporterNon-inhibitor0.8919
Distribution
Subcellular localizationMitochondria0.3356
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8676
CYP450 2D6 SubstrateNon-substrate0.8203
CYP450 3A4 SubstrateNon-substrate0.5821
CYP450 1A2 InhibitorNon-inhibitor0.7603
CYP450 2C9 InhibitorNon-inhibitor0.8303
CYP450 2D6 InhibitorNon-inhibitor0.8940
CYP450 2C19 InhibitorNon-inhibitor0.8044
CYP450 3A4 InhibitorNon-inhibitor0.8436
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9530
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9878
Non-inhibitor0.8964
AMES ToxicityNon AMES toxic0.6686
CarcinogensNon-carcinogens0.8339
Fish ToxicityHigh FHMT0.9576
Tetrahymena Pyriformis ToxicityHigh TPT0.8645
Honey Bee ToxicityLow HBT0.6599
BiodegradationNot ready biodegradable0.9925
Acute Oral ToxicityIV0.6131
Carcinogenicity (Three-class)Non-required0.5233

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.7774LogS
Caco-2 Permeability-0.0464LogPapp, cm/s
Rat Acute Toxicity1.8801LD50, mol/kg
Fish Toxicity1.4062pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.4353pIGC50, ug/L

References

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