Mevastatin (Predicted)

Basic Info

FADB-China IDP2415
Molecular NameMevastatin
Basis for prediction Lovastatin
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.8182
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9842
Similarity (based on MCS)0.9655
2D StructureNo image
SMILESCCC(C)C(=O)OC1CCC=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+0.9287
Human Intestinal AbsorptionHIA+0.9452
Caco-2 PermeabilityCaco2-0.5484
P-glycoprotein SubstrateSubstrate0.7861
P-glycoprotein InhibitorInhibitor0.7046
Inhibitor0.8388
Renal Organic Cation TransporterNon-inhibitor0.8299
Distribution
Subcellular localizationMitochondria0.6141
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8333
CYP450 2D6 SubstrateNon-substrate0.9116
CYP450 3A4 SubstrateSubstrate0.6868
CYP450 1A2 InhibitorNon-inhibitor0.9045
CYP450 2C9 InhibitorNon-inhibitor0.9291
CYP450 2D6 InhibitorNon-inhibitor0.9230
CYP450 2C19 InhibitorNon-inhibitor0.9026
CYP450 3A4 InhibitorInhibitor0.7960
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8682
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.7272
Non-inhibitor0.7484
AMES ToxicityNon AMES toxic0.8475
CarcinogensNon-carcinogens0.9519
Fish ToxicityHigh FHMT0.9919
Tetrahymena Pyriformis ToxicityHigh TPT0.9997
Honey Bee ToxicityHigh HBT0.8405
BiodegradationNot ready biodegradable0.8819
Acute Oral ToxicityIII0.6226
Carcinogenicity (Three-class)Non-required0.7315

ADMET -- Regression

Model Value Unit
Aqueous solubility-5.9475LogS
Caco-2 Permeability0.8127LogPapp, cm/s
Rat Acute Toxicity2.0554LD50, mol/kg
Fish Toxicity0.2268pLC50, mg/L
Tetrahymena Pyriformis Toxicity1.3330pIGC50, ug/L

References

TitleData Sources
Source ToxCast & Tox21 Chemicals
PubChem LinkURL Link