SIMVASTATIN

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Trade Names
Synonyms
Status
Molecule Category Free-form
ATC C10AA01
UNII AGG2FN16EV
EPA CompTox DTXSID0023581

Structure

InChI Key RYMZZMVNJRMUDD-HGQWONQESA-N
Smiles CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21
InChI
InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H38O5
Molecular Weight 418.57
AlogP 4.59
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 72.83
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 30.0

Metabolites Network

visNetwork

Pharmacology

Mechanism of Action Action Reference
HMG-CoA reductase inhibitor INHIBITOR DailyMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- - - 750 -
Enzyme Oxidoreductase
- 0.9-49 - 2.6 -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 29.3-73.1
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC22 family of organic cation and anion transporters
- - - - 22.6
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cricetulus griseus
- - - - 44.72-60.18
Equus caballus
- - - 750 -
Homo sapiens
- 0.9-40 - 2.6 22.6-73.1
Mus musculus
- - - - -45--44
Rattus norvegicus
- 1.3-229 - - 0-75

Target Conservation

Protein: HMG-CoA reductase
Description: 3-hydroxy-3-methylglutaryl-coenzyme A reductase
Organism : Homo sapiens
P04035 ENSG00000113161

Related Entries

Cross References

Resources Reference
ChEBI 9150
ChEMBL CHEMBL1064
DrugBank DB00641
DrugCentral 2445
FDA SRS AGG2FN16EV
Human Metabolome Database HMDB0005007
Guide to Pharmacology 2955
PharmGKB PA451363
PubChem 54454
SureChEMBL SCHEMBL2471
ZINC ZINC000003780893
CONTENTS