Metabolite O-Desmethylnaproxen
- Name
- O-Desmethylnaproxen
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- XSN14HHQ8D
- CAS number
- Not Available
- Weight
- Average: 216.2326
Monoisotopic: 216.07864425 - Chemical Formula
- C13H12O3
- InChI Key
- XWJUDDGELKXYNO-UHFFFAOYSA-N
- InChI
- InChI=1S/C13H12O3/c1-8(13(15)16)9-2-3-11-7-12(14)5-4-10(11)6-9/h2-8,14H,1H3,(H,15,16)
- IUPAC Name
- 2-(6-hydroxynaphthalen-2-yl)propanoic acid
- SMILES
- CC(C(O)=O)C1=CC2=CC=C(O)C=C2C=C1
- Reactions
- Naproxen O-Desmethylnaproxen
- O-Desmethylnaproxen O-Desmethylnaproxen sulfate
- O-Desmethylnaproxen O-Desmethylnaproxen acyl glucuronide
- O-Desmethylnaproxen O-Desmethylnaproxen O-glucuronide
- Naproxen O-Desmethylnaproxen
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 157.6622718 predictedDarkChem Lite v0.1.0 [M-H]- 148.89029 predictedDeepCCS 1.0 (2019) [M+H]+ 159.6063718 predictedDarkChem Lite v0.1.0 [M+H]+ 151.28584 predictedDeepCCS 1.0 (2019) [M+Na]+ 158.1863718 predictedDarkChem Lite v0.1.0 [M+Na]+ 157.28151 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0013989
- ChemSpider
- 143026
- Predicted Properties
Property Value Source Water Solubility 0.0578 mg/mL ALOGPS logP 2.71 ALOGPS logP 2.84 Chemaxon logS -3.6 ALOGPS pKa (Strongest Acidic) 4.34 Chemaxon pKa (Strongest Basic) -5.5 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 57.53 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 60.37 m3·mol-1 Chemaxon Polarizability 22.68 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