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Compound InformationSONAR 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 Failures1
TPSA43.37
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] << Back 81 82 83 84 85 86 87 88 89 90  Next >> [101]
Species: 4932
Condition: SWE1
Replicates: 2
Raw OD Value: r im 0.7986±0.0108894
Normalized OD Score: sc h 1.0243±0.0117076
Z-Score: 0.7161±0.292318
p-Value: 0.483284
Z-Factor: -4.7002
Fitness Defect: 0.7272
Bioactivity Statement: Nonactive
Experimental Conditions
Library:Spectrum
Plate Number and Position:10|C11
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:24.30 Celcius
Date:2006-04-19 YYYY-MM-DD
Plate CH Control (+):0.03845±0.00147
Plate DMSO Control (-):0.754275±0.02259
Plate Z-Factor:0.9085
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DBLink | Rows returned: 132 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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