Pravastatin (Predicted)

Basic Info

FADB-China IDP2410
Molecular NamePravastatin
Basis for prediction Lovastatin
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5900
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9093
Similarity (based on MCS)0.5526
2D StructureNo image
SMILESCCC(C)C(=O)OC1CC(O)C=C2C=CC(C)C(CCC(O)CC(O)CC(=O)O)C21
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+0.6390
Human Intestinal AbsorptionHIA+0.9714
Caco-2 PermeabilityCaco2-0.6631
P-glycoprotein SubstrateSubstrate0.7964
P-glycoprotein InhibitorNon-inhibitor0.8324
Inhibitor0.6601
Renal Organic Cation TransporterNon-inhibitor0.8617
Distribution
Subcellular localizationMitochondria0.7797
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8503
CYP450 2D6 SubstrateNon-substrate0.9115
CYP450 3A4 SubstrateSubstrate0.7206
CYP450 1A2 InhibitorNon-inhibitor0.8952
CYP450 2C9 InhibitorNon-inhibitor0.8909
CYP450 2D6 InhibitorNon-inhibitor0.8903
CYP450 2C19 InhibitorNon-inhibitor0.8513
CYP450 3A4 InhibitorInhibitor0.6571
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.7992
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8359
Non-inhibitor0.6699
AMES ToxicityNon AMES toxic0.8927
CarcinogensNon-carcinogens0.9523
Fish ToxicityHigh FHMT0.9971
Tetrahymena Pyriformis ToxicityHigh TPT0.9996
Honey Bee ToxicityHigh HBT0.8480
BiodegradationNot ready biodegradable0.8854
Acute Oral ToxicityIII0.3559
Carcinogenicity (Three-class)Non-required0.7165

ADMET -- Regression

Model Value Unit
Aqueous solubility-4.6424LogS
Caco-2 Permeability0.5510LogPapp, cm/s
Rat Acute Toxicity2.6058LD50, mol/kg
Fish Toxicity0.4623pLC50, mg/L
Tetrahymena Pyriformis Toxicity1.4112pIGC50, ug/L

References

TitleData Sources
Source DrugBank, ToxinDB,
PubChem LinkURL Link