Bacampicillin (Predicted)

Basic Info

FADB-China IDP2185
Molecular NameBacampicillin
Basis for prediction Ampicillin
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7634
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8937
Similarity (based on MCS)0.7500
2D StructureNo image
SMILESCCOC(=O)OC(C)OC(=O)C1N2C(=O)C(NC(=O)C(N)c3ccccc3)C2SC1(C)C
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-0.9916
Human Intestinal AbsorptionHIA+0.6112
Caco-2 PermeabilityCaco2+0.5859
P-glycoprotein SubstrateSubstrate0.6099
P-glycoprotein InhibitorNon-inhibitor0.8604
Non-inhibitor0.9967
Renal Organic Cation TransporterNon-inhibitor0.9576
Distribution
Subcellular localizationLysosome0.6449
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8941
CYP450 2D6 SubstrateNon-substrate0.8509
CYP450 3A4 SubstrateNon-substrate0.5721
CYP450 1A2 InhibitorNon-inhibitor0.9045
CYP450 2C9 InhibitorNon-inhibitor0.9070
CYP450 2D6 InhibitorNon-inhibitor0.9230
CYP450 2C19 InhibitorNon-inhibitor0.9025
CYP450 3A4 InhibitorInhibitor0.7960
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9540
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9993
Non-inhibitor0.8531
AMES ToxicityNon AMES toxic0.8334
CarcinogensNon-carcinogens0.6384
Fish ToxicityHigh FHMT0.9928
Tetrahymena Pyriformis ToxicityHigh TPT0.9696
Honey Bee ToxicityLow HBT0.5577
BiodegradationNot ready biodegradable0.9843
Acute Oral ToxicityIV0.4392
Carcinogenicity (Three-class)Non-required0.6490

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.5982LogS
Caco-2 Permeability0.5320LogPapp, cm/s
Rat Acute Toxicity2.0733LD50, mol/kg
Fish Toxicity1.4111pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.4072pIGC50, ug/L

References

TitleData Sources
Source DrugBank,
PubChem LinkURL Link