Pivampicillin (Predicted)

Basic Info

FADB-China IDP2161
Molecular NamePivampicillin
Basis for prediction Benzyl penicillin
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5824
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8784
Similarity (based on MCS)0.7188
2D StructureNo image
SMILESCC(C)(C)C(=O)OCOC(=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-0.9918
Human Intestinal AbsorptionHIA-0.9213
Caco-2 PermeabilityCaco2+0.8867
P-glycoprotein SubstrateSubstrate0.5543
P-glycoprotein InhibitorNon-inhibitor0.9052
Non-inhibitor0.9543
Renal Organic Cation TransporterNon-inhibitor0.9423
Distribution
Subcellular localizationLysosome0.6219
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8983
CYP450 2D6 SubstrateNon-substrate0.8513
CYP450 3A4 SubstrateNon-substrate0.5094
CYP450 1A2 InhibitorNon-inhibitor0.9045
CYP450 2C9 InhibitorNon-inhibitor0.9071
CYP450 2D6 InhibitorNon-inhibitor0.9231
CYP450 2C19 InhibitorNon-inhibitor0.9026
CYP450 3A4 InhibitorInhibitor0.7960
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9283
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9996
Non-inhibitor0.8150
AMES ToxicityNon AMES toxic0.8164
CarcinogensNon-carcinogens0.6461
Fish ToxicityHigh FHMT0.9666
Tetrahymena Pyriformis ToxicityHigh TPT0.9226
Honey Bee ToxicityLow HBT0.6107
BiodegradationNot ready biodegradable0.9769
Acute Oral ToxicityIV0.6130
Carcinogenicity (Three-class)Non-required0.6503

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.4277LogS
Caco-2 Permeability0.7003LogPapp, cm/s
Rat Acute Toxicity1.9193LD50, mol/kg
Fish Toxicity1.4468pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.3844pIGC50, ug/L

References

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