atorvastatin

Ligand id: 2949

Name: atorvastatin

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Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 4
Rotatable bonds 13
Topological polar surface area 111.79
Molecular weight 558.25
XLogP 8.02
No. Lipinski's rules broken 2

Molecular properties generated using the CDK

References
1. Carbonell T, Freire E. (2005)
Binding thermodynamics of statins to HMG-CoA reductase.
Biochemistry44 (35): 11741-8. [PMID:16128575]
2. Flockhart DA. 
Drug Interactions: Cytochrome P450 Drug Interaction Table. Indiana University School of Medicine (2007).
Accessed on 18/11/2014. Modified on 18/11/2014. http://medicine.iupui.edu/clinpharm/ddis/clinical-table/
3. Istvan ES, Deisenhofer J. (2001)
Structural mechanism for statin inhibition of HMG-CoA reductase.
Science292 (5519): 1160-4. [PMID:11349148]
4. Kocarek TA, Dahn MS, Cai H, Strom SC, Mercer-Haines NA. (2002)
Regulation of CYP2B6 and CYP3A expression by hydroxymethylglutaryl coenzyme A inhibitors in primary cultured human hepatocytes.
Drug Metab. Dispos.30 (12): 1400-5. [PMID:12433810]
5. McTaggart F, Buckett L, Davidson R, Holdgate G, McCormick A, Schneck D, Smith G, Warwick M. (2001)
Preclinical and clinical pharmacology of Rosuvastatin, a new 3-hydroxy-3-methylglutaryl coenzyme A reductase inhibitor.
Am. J. Cardiol.87 (5A): 28B-32B. [PMID:11256847]