Penicillin V (Predicted)

Basic Info

FADB-China IDP2168
Molecular NamePenicillin V
Basis for prediction Benzyl penicillin
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.8101
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8781
Similarity (based on MCS)0.5667
2D StructureNo image
SMILESCC1(C)SC2C(NC(=O)COc3ccccc3)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-1.0000
Human Intestinal AbsorptionHIA-0.9071
Caco-2 PermeabilityCaco2-0.8957
P-glycoprotein SubstrateSubstrate0.6858
P-glycoprotein InhibitorNon-inhibitor0.9131
Non-inhibitor0.9726
Renal Organic Cation TransporterNon-inhibitor0.9219
Distribution
Subcellular localizationMitochondria0.4391
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8176
CYP450 2D6 SubstrateNon-substrate0.8470
CYP450 3A4 SubstrateSubstrate0.5576
CYP450 1A2 InhibitorNon-inhibitor0.8802
CYP450 2C9 InhibitorNon-inhibitor0.8501
CYP450 2D6 InhibitorNon-inhibitor0.8725
CYP450 2C19 InhibitorNon-inhibitor0.8361
CYP450 3A4 InhibitorNon-inhibitor0.8257
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8785
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9995
Non-inhibitor0.8344
AMES ToxicityNon AMES toxic0.9132
CarcinogensNon-carcinogens0.7079
Fish ToxicityHigh FHMT0.9198
Tetrahymena Pyriformis ToxicityHigh TPT0.9379
Honey Bee ToxicityLow HBT0.6800
BiodegradationNot ready biodegradable0.9747
Acute Oral ToxicityIII0.4535
Carcinogenicity (Three-class)Non-required0.6952

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.9656LogS
Caco-2 Permeability-0.1919LogPapp, cm/s
Rat Acute Toxicity1.8953LD50, mol/kg
Fish Toxicity1.3195pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.3758pIGC50, ug/L

References

TitleData Sources
Source DrugBank, CAC Veterinary Drug,
PubChem LinkURL Link