Structure

InChI Key VTGPMVCGAVZLQI-UHFFFAOYSA-M
Smiles CC(C)Cc1ccc(C(C)C(=O)[O-])cc1.O.O.[Na+]
InChI
InChI=1S/C13H18O2.Na.2H2O/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15;;;/h4-7,9-10H,8H2,1-3H3,(H,14,15);;2*1H2/q;+1;;/p-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H21NaO4
Molecular Weight 264.3
AlogP 3.07
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 37.3
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 15.0

Metabolites Network

visNetwork

Pharmacology

Mechanism of Action Action Reference
Cyclooxygenase inhibitor INHIBITOR ISBN Wikipedia

Target Conservation

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

Cross References

Resources Reference
ChEMBL CHEMBL3989408
FDA SRS RM1CE97Z4N
PubChem 23690315
SureChEMBL SCHEMBL139713