Structure

InChI Key CDBRNDSHEYLDJV-FVGYRXGTSA-M
Smile COc1ccc2cc([C@H](C)C(=O)[O-])ccc2c1.[Na+]
InChI
InChI=1S/C14H14O3.Na/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10;/h3-9H,1-2H3,(H,15,16);/q;+1/p-1/t9-;/m0./s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H13NaO3
Molecular Weight 252.25
AlogP 3.04
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 46.53
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 17.0

Pharmacology

Action Mechanism of Action Reference
INHIBITOR Cyclooxygenase inhibitor PubMed PubMed PubMed PubMed

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Spondylitis, Ankylosing 4 D013167 FDA
Tendinopathy 4 D052256 FDA
Gout 4 D006073 FDA
Bursitis 4 D002062 FDA
Alzheimer Disease 3 D000544 ClinicalTrials
Toothache 3 D014098 ClinicalTrials
Pharyngitis 2 D010612 ClinicalTrials
Osteoarthritis, Knee 2 D020370 ClinicalTrials
Stomach Ulcer 1 D013276 ClinicalTrials

Related Entries

Scaffolds

Parent
Mixture
Mixture
Mixture
Mixture

Adverse Reactions

System Organ Classification (SOC)
Relative Frequency (%)
General disorders and administration site conditions
22.38
Injury, poisoning and procedural complications
21.34
Gastrointestinal disorders
11.67
Nervous system disorders
5.53
Skin and subcutaneous tissue disorders
5.5
Vascular disorders
5.03
Immune system disorders
4.52
Respiratory, thoracic and mediastinal disorders
3.32
Musculoskeletal and connective tissue disorders
3.27
Psychiatric disorders
3.1
Cardiac disorders
2.98
Investigations
2.29

Cross References

Resources Reference
ChEBI 7477
ChEMBL CHEMBL1200806
EPA CompTox DTXSID7045576
FDA SRS 9TN87S3A3C
PubChem 23681059
SureChEMBL SCHEMBL7361