| Compound Information | SONAR Target prediction |
| Name: | (±)-Ibuprofen |
| Unique Identifier: | LOPAC 00045 |
| MolClass: | Checkout models in ver1.5 and ver1.0 |
| Molecular Formula: | C13H18O2 |
| Molecular Weight: | 188.138 g/mol |
| X log p: | 8.049 (online calculus) |
| Lipinksi Failures | 1 |
| TPSA | 17.07 |
| Hydrogen Bond Donor Count: | 0 |
| Hydrogen Bond Acceptors Count: | 2 |
| Rotatable Bond Count: | 4 |
| Canonical Smiles: | CC(C)Cc1ccc(cc1)C(C)C(O)=O |
| Class: | Prostaglandin |
| Action: | Inhibitor |
| Selectivity: | COX |
| Generic_name: | Ibuprofen |
| Chemical_iupac_name: | 2-[4-(2-methylpropyl)phenyl]propanoic acid |
| Drug_type: | Approved Drug |
| Pharmgkb_id: | PA449957 |
| Kegg_compound_id: | C01588 |
| Drugbank_id: | APRD00372 |
| Melting_point: | 75 - 77 oC |
| H2o_solubility: | 0.049 mg/ml |
| Logp: | 3.481 |
| Isoelectric_point: | 4.91 |
| Cas_registry_number: | 15687-27-1 |
| Mass_spectrum: | http://webbook.nist.gov/cgi/cbook.cgi?Spec=C15687271&Index=0&Type=Mass&Large=on |
| Drug_category: | Analgesics; Cyclooxygenase Inhibitors; Anti-inflammatory Agents; Nonsteroidal Antiinflammatory Agents (NSAIDs); ATC:C01EB16; ATC:G02CC01; ATC:M01AE01; ATC:M01AE14; ATC:M02AA13 |
| Indication: | For the treatment of pain (muscular and rheumatic), sprains, strains, backache and neuralgia |
| Pharmacology: | Ibuprofen is a nonsteroidal antiinflammatory drug (NSAID) with analgesic and antipyretic properties. Ibuprofen has pharmacologic actions similar to those of other prototypical NSAIAs, that is thought to be associated with the inhibition of prostaglandin synthesis. Ibuprofen is used to treat rheumatoid arthritis, osteoarthritis, dysmenorrhea, and to alleviate moderate pain. |
| Mechanism_of_action: | The exact mechanisms of action of Ibuprofen is unknown. Its antiinflammatory effects are believed to be due to inhibition of both cylooxygenase-1 (COX-1) and cylooxygenase-2 (COX-2) which leads to the inhibition of prostaglandin synthesis, and results in the inhibition of prostaglandin synthesis. Antipyretic effects may be due to action on the hypothalamus, resulting in an increased peripheral blood flow, vasodilation, and subsequent heat dissipation. |
| Organisms_affected: | Humans and other mammals |
| Found: 24 nonactive as graph: single | with analogs | 1 2 3 4 5 6 7 8 9 10 Next >> [24] |
| Species: | 4932 |
| Condition: | BY4741 |
| Replicates: | 8 |
| Raw OD Value: r im | 0.7636±0.0528469 |
| Normalized OD Score: sc h | 0.9654±0.0239572 |
| Z-Score: | -1.0137±0.828723 |
| p-Value: | 0.322106 |
| Z-Factor: | -11.0108 |
| Fitness Defect: | 1.1329 |
| Bioactivity Statement: | Nonactive |
| ps |
| DBLink | Rows returned: 12 | 1 2 Next >> |
| 3672 | 2-[4-(2-methylpropyl)phenyl]propanoic acid |
| 39912 | (2S)-2-[4-(2-methylpropyl)phenyl]propanoic acid |
| 114864 | (2R)-2-[4-(2-methylpropyl)phenyl]propanoic acid |
| 161696 | sodium 2-[4-(2-methylpropyl)phenyl]propanoate |
| 180643 | 2-methyl-2-[4-(2-methylpropyl)phenyl]propanoic acid |
| 3018821 | potassium 2-[4-(2-methylpropyl)phenyl]propanoate |
| internal high similarity DBLink | Rows returned: 2 |
| LOPAC 00991 | 1.0000 |
| SPE01500347 | 1.0000 |
| active | Cluster 6261 | Additional Members: 16 | Rows returned: 2 |
| SEW 05603 | 0.469387755102041 |
| SPE01500347 | 0 |
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