Benzylpenicillin (Predicted)

Basic Info

FADB-China IDP2188
Molecular NameBenzylpenicillin
Basis for prediction Ampicillin
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7692
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9485
Similarity (based on MCS)0.9583
2D StructureNo image
SMILESCC1(C)SC2C(NC(=O)Cc3ccccc3)C(=O)N2C1C(=O)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-0.9954
Human Intestinal AbsorptionHIA-0.9059
Caco-2 PermeabilityCaco2-0.8956
P-glycoprotein SubstrateSubstrate0.6253
P-glycoprotein InhibitorNon-inhibitor0.9374
Non-inhibitor0.9905
Renal Organic Cation TransporterNon-inhibitor0.9485
Distribution
Subcellular localizationLysosome0.4919
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7694
CYP450 2D6 SubstrateNon-substrate0.8450
CYP450 3A4 SubstrateNon-substrate0.5133
CYP450 1A2 InhibitorNon-inhibitor0.9046
CYP450 2C9 InhibitorNon-inhibitor0.9187
CYP450 2D6 InhibitorNon-inhibitor0.9295
CYP450 2C19 InhibitorNon-inhibitor0.9026
CYP450 3A4 InhibitorNon-inhibitor0.8802
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9600
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9993
Non-inhibitor0.9223
AMES ToxicityNon AMES toxic0.9193
CarcinogensNon-carcinogens0.6267
Fish ToxicityHigh FHMT0.9535
Tetrahymena Pyriformis ToxicityHigh TPT0.8693
Honey Bee ToxicityLow HBT0.7501
BiodegradationNot ready biodegradable0.9890
Acute Oral ToxicityIV0.6160
Carcinogenicity (Three-class)Non-required0.6867

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.6658LogS
Caco-2 Permeability0.0558LogPapp, cm/s
Rat Acute Toxicity1.6523LD50, mol/kg
Fish Toxicity1.6043pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.3128pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link