ibuprofen

Ligand id: 2713

Name: ibuprofen

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Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 37.3
Molecular weight 206.13
XLogP 5.34
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

References
1. Itagaki S, Gopal E, Zhuang L, Fei YJ, Miyauchi S, Prasad PD, Ganapathy V. (2006)
Interaction of ibuprofen and other structurally related NSAIDs with the sodium-coupled monocarboxylate transporter SMCT1 (SLC5A8).
Pharm. Res.23 (6): 1209-16. [PMID:16729224]
2. Janusz JM, Young PA, Scherz MW, Enzweiler K, Wu LI, Gan L, Pikul S, McDow-Dunham KL, Johnson CR, Senanayake CB et al.. (1998)
New cyclooxygenase-2/5-lipoxygenase inhibitors. 2. 7-tert-butyl-2,3-dihydro-3,3-dimethylbenzofuran derivatives as gastrointestinal safe antiinflammatory and analgesic agents: variations of the dihydrobenzofuran ring.
J. Med. Chem.41 (7): 1124-37. [PMID:9544212]
3. Jaradat MS, Wongsud B, Phornchirasilp S, Rangwala SM, Shams G, Sutton M, Romstedt KJ, Noonan DJ, Feller DR. (2001)
Activation of peroxisome proliferator-activated receptor isoforms and inhibition of prostaglandin H(2) synthases by ibuprofen, naproxen, and indomethacin.
Biochem. Pharmacol.62 (12): 1587-95. [PMID:11755111]
4. Kojo H, Fukagawa M, Tajima K, Suzuki A, Fujimura T, Aramori I, Hayashi K, Nishimura S. (2003)
Evaluation of human peroxisome proliferator-activated receptor (PPAR) subtype selectivity of a variety of anti-inflammatory drugs based on a novel assay for PPAR delta(beta).
J. Pharmacol. Sci.93 (3): 347-55. [PMID:14646253]
5. Viegas A, Manso J, Corvo MC, Marques MM, Cabrita EJ. (2011)
Binding of ibuprofen, ketorolac, and diclofenac to COX-1 and COX-2 studied by saturation transfer difference NMR.
J. Med. Chem.54 (24): 8555-62. [PMID:22091869]