e-Drug3D

1697

M SIMVASTATIN

INN
SIMVASTATIN

cas 121009-77-6

CLASS

CARDIOVASCULAR
HYPOCHOLESTEROLEMIC
ANTILIPEMIC AGENTS
HYDROXYMETHYLGLUTARYL-COA (HMG-COA) REDUCTASE INHIBITORS
STATIN

ROUTE (list)

PK parameters

Tmax 6.5 HOUR
PPB 95 PERCENT
t1/2 4.8 HOUR

Target

TARGET 3-HYDROXY-3-METHYLGLUTARYL-COENZYME A REDUCTASE (HMG-COA)

PDB
1HW9 (COMPLEX OF THE CATALYTIC PORTION OF HUMAN HMG-COA REDUCTASE WITH SIMVASTATIN)

Download experimental 3D coordinates of SIM with added hydrogens

3-hydroxy-3-methylglutaryl-coenzyme A reductase UNIPROT P04035 HMGCR

Download SDF file

1-Naphthaleneheptanoic acid, 8-(2,2-dimethyl-1-oxobutoxy)-1,2,6,7,8,8a-hexahydro-beta,delta-dihydroxy-2,6-dimethyl-, (betaR,deltaR,1S,2S,6R,8S,8aR)-

Formula:
C25H40O6

Calculated chemical properties:

MW 435.56
NB_atoms 31
XLogP 2.77
PSA 91.408
NB_HD 2
NB_HA 6
fsp3 0.76
Lipinski(0=no;1=yes) 1

FDA
-