ASPIRIN

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Trade Names
Synonyms
Status
Molecule Category Free-form
UNII R16CO5Y76E
EPA CompTox DTXSID5020108

Structure

InChI Key BSYNRYMUTXBXSQ-UHFFFAOYSA-N
Smiles CC(=O)Oc1ccccc1C(=O)O
InChI
InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H8O4
Molecular Weight 180.16
AlogP 1.31
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 63.6
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 13.0

Metabolites Network

visNetwork

Pharmacology

Mechanism of Action Action Reference
Cyclooxygenase inhibitor INHIBITOR PubMed PubMed Wikipedia
Protein: Cyclooxygenase
Description: Prostaglandin G/H synthase 1
Organism : Homo sapiens
P23219 ENSG00000095303
Protein: Cyclooxygenase
Description: Prostaglandin G/H synthase 2
Organism : Homo sapiens
P35354 ENSG00000073756
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 5 Cytochrome P450 family 5A Cytochrome P450 5A1
- - - - 100-100
Enzyme Hydrolase
- - - - 90
Enzyme Oxidoreductase
- 300-100000 - 52000 22-80
Enzyme
- 300-100000 - 52000 22-80
Membrane receptor
- 5000 - - -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 96
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC22 family of organic cation and anion transporters
- - - -

Related Entries

Cross References

Resources Reference
ChEBI 15365
ChEMBL CHEMBL25
DrugBank DB00945
DrugCentral 74
FDA SRS R16CO5Y76E
Human Metabolome Database HMDB0001879
Guide to Pharmacology 4139
KEGG C01405
PDB AIN
PharmGKB PA448497
PubChem 2244
SureChEMBL SCHEMBL1353
ZINC ZINC000000000053
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