SIMVASTATIN


Trade Names	FLOLIPID SIMVASTATIN ZOCOR
Synonyms	C10AA01 Flolipid Lacersa MK-0733 MK-733 NSC-758706 Ranzolont Simvador Simvastatin Simvastatin hydroxy acid Synvinolin Zocor Zocor heart-pro
Status
Molecule Category	Free-form
ATC	C10AA01
UNII	AGG2FN16EV
EPA CompTox	DTXSID0023581


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

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


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

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2C Cytochrome P450 2C8	-	3700	-	-	-
Enzyme Hydrolase	-	-	-	750-5012	-
Enzyme Oxidoreductase	-	1-6110	-	3-68000	-
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides	-	4400-11000	-	-	29-60
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC22 family of organic cation and anion transporters	-	-	-	-	23
Transporter Primary active transporter ATP-binding cassette ABCB subfamily	-	24700-24700	-	-	-

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


PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).