Metabolite O-Desmethyl-N-deschlorobenzoyl indomethacin
- Name
- O-Desmethyl-N-deschlorobenzoyl indomethacin
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- UYW56F3GVS
- CAS number
- Not Available
- Weight
- Average: 205.2099
Monoisotopic: 205.073893223 - Chemical Formula
- C11H11NO3
- InChI Key
- FDADMESSMPJUJC-UHFFFAOYSA-N
- InChI
- InChI=1S/C11H11NO3/c1-6-8(5-11(14)15)9-4-7(13)2-3-10(9)12-6/h2-4,12-13H,5H2,1H3,(H,14,15)
- IUPAC Name
- 2-(5-hydroxy-2-methyl-1H-indol-3-yl)acetic acid
- SMILES
- CC1=C(CC(O)=O)C2=C(N1)C=CC(O)=C2
- Reactions
- Indomethacin Deacyl indomethacin
- Deacyl indomethacin O-Desmethyl-N-deschlorobenzoyl indomethacin
- Indomethacin Deacyl indomethacin
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 151.5744949 predictedDarkChem Lite v0.1.0 [M-H]- 143.37993 predictedDeepCCS 1.0 (2019) [M+H]+ 153.2160949 predictedDarkChem Lite v0.1.0 [M+H]+ 145.7755 predictedDeepCCS 1.0 (2019) [M+Na]+ 151.8589949 predictedDarkChem Lite v0.1.0 [M+Na]+ 151.82426 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 9485220
- ChEMBL
- CHEMBL3544533
- ZINC
- ZINC000044136175
- Predicted Properties
Property Value Source Water Solubility 1.18 mg/mL ALOGPS logP 1.5 ALOGPS logP 1.61 Chemaxon logS -2.2 ALOGPS pKa (Strongest Acidic) 4.31 Chemaxon pKa (Strongest Basic) -5.5 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 73.32 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 55.58 m3·mol-1 Chemaxon Polarizability 21.01 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon