Details of the Drug | DrugMAP

General Information of Drug (ID: DM18QHT)

Drug Name	Simvastatin acid
Synonyms	Simvastatin acid; Tenivastatin; UNII-9L6M5TH46B; DIMETHYL-COMPACTIN; 9L6M5TH46B; (3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid; Tenivastatin [INN]; (3R,5R)-7-{(1S,2S,6R,8S,8aR)-8-[(2,2-dimethylbutanoyl)oxy]-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl}-3,5-dihydroxyheptanoic acid
Structure
Structure	3D MOL			2D MOL
#Ro5 Violations (Lipinski): 1	Molecular Weight (mw)			436.6
	Logarithm of the Partition Coefficient (xlogp)			3.9
	Rotatable Bond Count (rotbonds)			11
	Hydrogen Bond Donor Count (hbonddonor)			3
	Hydrogen Bond Acceptor Count (hbondacc)			6
Chemical Identifiers	Formula C25H40O6 IUPAC Name (3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid Canonical SMILES CCC(C)(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC(CC(CC(=O)O)O)O)C InChI InChI=1S/C25H40O6/c1-6-25(4,5)24(30)31-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-18(26)13-19(27)14-22(28)29/h7-8,11,15-16,18-21,23,26-27H,6,9-10,12-14H2,1-5H3,(H,28,29)/t15-,16-,18+,19+,20-,21-,23-/m0/s1 InChIKey XWLXKKNPFMNSFA-HGQWONQESA-N
Cross-matching ID	PubChem CID 64718 CAS Number 121009-77-6 VARIDT ID DR01542

Molecular Interaction Atlas of This Drug

Drug Transporter (DTP)

DTP Name	DTP ID	UniProt ID	MOA	REF
P-glycoprotein 1 (ABCB1)	DTUGYRD	MDR1_HUMAN	Substrate	[1]

------------------------------------------------------------------------------------

Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Solute carrier organic anion transporter family member 3A1 (SLCO3A1)	OTME93NY	SO3A1_HUMAN	Gene/Protein Processing	[2]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Interactions of human P-glycoprotein with simvastatin, simvastatin acid, and atorvastatin. Pharm Res. 2004 Sep;21(9):1686-91.
2	Characterization of simvastatin acid uptake by organic anion transporting polypeptide 3A1 (OATP3A1) and influence of drug-drug interaction. Toxicol In Vitro. 2017 Dec;45(Pt 1):158-165. doi: 10.1016/j.tiv.2017.09.002. Epub 2017 Sep 6.