| Compound Information | SONAR Target prediction |
| Name: | ASPIRIN |
| Unique Identifier: | SPE00211363 |
| MolClass: | Checkout models in ver1.5 and ver1.0 |
| Molecular Formula: | C9H8O4 |
| Molecular Weight: | 172.094 g/mol |
| X log p: | 7.459 (online calculus) |
| Lipinksi Failures | 1 |
| TPSA | 43.37 |
| Hydrogen Bond Donor Count: | 0 |
| Hydrogen Bond Acceptors Count: | 4 |
| Rotatable Bond Count: | 3 |
| Canonical Smiles: | CC(=O)Oc1ccccc1C(O)=O |
| Therapeutics: | analgesic, antipyretic, antiinflammatory |
| Generic_name: | Aspirin |
| Chemical_iupac_name: | 2-acetyloxybenzoic acid |
| Drug_type: | Approved Drug |
| Pharmgkb_id: | PA448497 |
| Kegg_compound_id: | C01405 |
| Drugbank_id: | APRD00264 |
| Melting_point: | 135 oC (boiling point 140 oC) |
| H2o_solubility: | 4.6 mg/mL |
| Logp: | 1.426 |
| Isoelectric_point: | 3.49 |
| Cas_registry_number: | 50-78-2 |
| Mass_spectrum: | http://webbook.nist.gov/cgi/cbook.cgi?Spec=C50782&Index=0&Type=Mass&Large=on |
| Drug_category: | Anti-Inflammatory Agents, Non-Steroidal; Cyclooxygenase Inhibitors; Fibrinolytic Agents; Anticoagulants; Salicylates; ATC:A01AD05; ATC:B01AC06; ATC:N02BA01 |
| Indication: | For use in the temporary relief of various forms of pain, inflammation associated with various conditions (including rheumatoid arthritis, juvenile rheumatoid arthritis, systemic lupus erythematosus, osteoarthritis, and ankylosing spondylitis), and is also used to reduce the risk of death and/or nonfatal myocardial infarction in patients with a previous infarction or unstable angina pectoris. |
| Pharmacology: | Aspirin (acetylsalicylic acid) is an analgesic, antipyretic, antirheumatic, and anti-inflammatory agent. Aspirin-s mode of action as an antiinflammatory and antirheumatic agent may be due to inhibition of synthesis and release of prostaglandins. Aspirin appears to produce analgesia by virtue of both a peripheral and CNS effect. Peripherally, Aspirin acts by inhibiting the synthesis and release of prostaglandins. Acting centrally, it would appear to produce analgesia at a hypothalamic site in the brain, although the mode of action is not known. Aspirin also acts on the hypothalamus to produce antipyresis; heat dissipation is increased as a result of vasodilation and increased peripheral blood flow. Aspirin-s antipyretic activity may also be related to inhibition of synthesis and release of prostaglandins. |
| Mechanism_of_action: | The analgesic, antipyretic, and anti-inflammatory effects of aspirin are due to actions by both the acetyl and the salicylate portions of the intact molecule as well as by the active salicylate metabolite. Aspirin directly and irreversibly inhibits the activity of both types of cyclo-oxygenase (COX-1 and COX-2) to decrease the formation of precursors of prostaglandins and thromboxanes from arachidonic acid. This makes aspirin different from other NSAIDS (such as diclofenac and ibuprofen) which are reversible inhibitors. Salicylate may competitively inhibit prostaglandin formation. Aspirin-s antirheumatic (nonsteroidal anti-inflammatory) actions are a result of its analgesic and anti-inflammatory mechanisms; the therapeutic effects are not due to pituitary-adrenal stimulation. The platelet aggregation–inhibiting effect of aspirin specifically involves the compound-s ability to act as an acetyl donor to the platelet membrane; the nonacetylated salicylates have no clinically significant effect on platelet aggregation. Aspirin affects platelet function by inhibiting the enzyme prostaglandin cyclooxygenase in platelets, thereby preventing the formation of the aggregating agent thromboxane A2. This action is irreversible; the effects persist for the life of the platelets exposed. Aspirin may also inhibit formation of the platelet aggregation inhibitor prostacyclin (prostaglandin I2) in blood vessels; however, this action is reversible. |
| Organisms_affected: | Humans and other mammals |
| Found: 101 nonactive as graph: single | with analogs | 1 2 3 4 5 6 7 8 9 10 Next >> [101] |
| Species: | 4932 |
| Condition: | APC9 |
| Replicates: | 2 |
| Raw OD Value: r im | 0.7146±0.0039598 |
| Normalized OD Score: sc h | 1.0169±0.00522023 |
| Z-Score: | 0.9147±0.269804 |
| p-Value: | 0.369056 |
| Z-Factor: | -9.76635 |
| Fitness Defect: | 0.9968 |
| Bioactivity Statement: | Nonactive |
| ps |
| DBLink | Rows returned: 13 | 1 2 3 Next >> |
| 2244 | 2-acetyloxybenzoic acid |
| 6247 | calcium 2-acetyloxybenzoate |
| 8591 | 2-acetyloxybenzoate; magnesium(+2) cation |
| 31869 | copper 2-acetyloxybenzoate |
| 68375 | lithium 2-acetyloxybenzoate |
| 71089 | sodium 2-acetyloxybenzoate |
| internal high similarity DBLink | Rows returned: 3 |
| SB 01734 | 0.9403 |
| SPE01401414 | 0.9403 |
| LOPAC 00659 | 1.0000 |
| active | Cluster 4626 | Additional Members: 9 | Rows returned: 1 |
| SPE01505336 | 0.418604651162791 |
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