Piperacillin (Predicted)

Basic Info

FADB-China IDP2186
Molecular NamePiperacillin
Basis for prediction Ampicillin
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6834
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8743
Similarity (based on MCS)0.6667
2D StructureNo image
SMILESCCN1CCN(C(=O)NC(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)c2ccccc2)C(=O)C1=O
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-0.9958
Human Intestinal AbsorptionHIA-0.8753
Caco-2 PermeabilityCaco2-0.7121
P-glycoprotein SubstrateSubstrate0.9442
P-glycoprotein InhibitorNon-inhibitor0.6043
Non-inhibitor0.9910
Renal Organic Cation TransporterNon-inhibitor0.8791
Distribution
Subcellular localizationLysosome0.5689
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7392
CYP450 2D6 SubstrateNon-substrate0.8002
CYP450 3A4 SubstrateSubstrate0.5889
CYP450 1A2 InhibitorNon-inhibitor0.8597
CYP450 2C9 InhibitorNon-inhibitor0.7568
CYP450 2D6 InhibitorNon-inhibitor0.9002
CYP450 2C19 InhibitorNon-inhibitor0.7289
CYP450 3A4 InhibitorNon-inhibitor0.8856
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9480
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9902
Inhibitor0.6173
AMES ToxicityNon AMES toxic0.9133
CarcinogensNon-carcinogens0.9021
Fish ToxicityHigh FHMT0.9952
Tetrahymena Pyriformis ToxicityHigh TPT0.9762
Honey Bee ToxicityLow HBT0.7257
BiodegradationNot ready biodegradable0.8093
Acute Oral ToxicityIII0.6105
Carcinogenicity (Three-class)Non-required0.6259

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.2397LogS
Caco-2 Permeability0.1540LogPapp, cm/s
Rat Acute Toxicity2.3925LD50, mol/kg
Fish Toxicity1.5218pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.5042pIGC50, ug/L

References

TitleData Sources
Source DrugBank, CAC Veterinary Drug
PubChem LinkURL Link