Bacampicillin hydrochloride (Predicted)

Basic Info

FADB-China IDP2194
Molecular NameBacampicillin hydrochloride
Basis for prediction Ampicillin
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7553
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8937
Similarity (based on MCS)0.7273
2D StructureNo image
SMILESCCOC(=O)OC(C)OC(=O)C1N2C(=O)C(NC(=O)C(N)c3ccccc3)C2SC1(C)C.Cl
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-0.9872
Human Intestinal AbsorptionHIA+0.8493
Caco-2 PermeabilityCaco2+0.5289
P-glycoprotein SubstrateSubstrate0.5646
P-glycoprotein InhibitorNon-inhibitor0.8862
Non-inhibitor0.9957
Renal Organic Cation TransporterNon-inhibitor0.9571
Distribution
Subcellular localizationLysosome0.6739
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8689
CYP450 2D6 SubstrateNon-substrate0.8459
CYP450 3A4 SubstrateNon-substrate0.5260
CYP450 1A2 InhibitorNon-inhibitor0.8589
CYP450 2C9 InhibitorNon-inhibitor0.8659
CYP450 2D6 InhibitorNon-inhibitor0.9133
CYP450 2C19 InhibitorNon-inhibitor0.8466
CYP450 3A4 InhibitorInhibitor0.8002
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9409
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9992
Non-inhibitor0.8358
AMES ToxicityNon AMES toxic0.7858
CarcinogensNon-carcinogens0.5572
Fish ToxicityHigh FHMT0.9954
Tetrahymena Pyriformis ToxicityHigh TPT0.9865
Honey Bee ToxicityLow HBT0.6040
BiodegradationNot ready biodegradable0.9950
Acute Oral ToxicityIII0.4812
Carcinogenicity (Three-class)Non-required0.6216

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.8991LogS
Caco-2 Permeability0.5477LogPapp, cm/s
Rat Acute Toxicity2.2081LD50, mol/kg
Fish Toxicity1.2653pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.4968pIGC50, ug/L

References

TitleData Sources
Source ToxCast & Tox21 Chemicals
PubChem LinkURL Link