Simvastatin (Predicted)

Basic Info

FADB-China IDP0104
Molecular NameSimvastatin
Basis for prediction Lovastatin
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.8614
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9768
Similarity (based on MCS)0.9667
2D StructureNo image
SMILESCCC(C)(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)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+0.9422
Human Intestinal AbsorptionHIA+0.9475
Caco-2 PermeabilityCaco2-0.5951
P-glycoprotein SubstrateSubstrate0.8508
P-glycoprotein InhibitorInhibitor0.7335
Inhibitor0.8387
Renal Organic Cation TransporterNon-inhibitor0.8435
Distribution
Subcellular localizationMitochondria0.7384
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8350
CYP450 2D6 SubstrateNon-substrate0.9254
CYP450 3A4 SubstrateSubstrate0.7513
CYP450 1A2 InhibitorNon-inhibitor0.9045
CYP450 2C9 InhibitorNon-inhibitor0.9071
CYP450 2D6 InhibitorNon-inhibitor0.9307
CYP450 2C19 InhibitorNon-inhibitor0.9025
CYP450 3A4 InhibitorInhibitor0.7959
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8682
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8921
Non-inhibitor0.8573
AMES ToxicityNon AMES toxic0.7920
CarcinogensNon-carcinogens0.9408
Fish ToxicityHigh FHMT0.9940
Tetrahymena Pyriformis ToxicityHigh TPT0.9998
Honey Bee ToxicityHigh HBT0.8586
BiodegradationNot ready biodegradable0.9657
Acute Oral ToxicityIII0.7945
Carcinogenicity (Three-class)Non-required0.7060

ADMET -- Regression

Model Value Unit
Aqueous solubility-5.4825LogS
Caco-2 Permeability0.9404LogPapp, cm/s
Rat Acute Toxicity2.0061LD50, mol/kg
Fish Toxicity0.3100pLC50, mg/L
Tetrahymena Pyriformis Toxicity1.3394pIGC50, ug/L

References

TitleData Sources
Source DrugBank, ToxinDB, T3DB, ToxCast & Tox21 Chemicals
PubChem LinkURL Link