Metabolite O-Desmethylnaproxen O-glucuronide
- Name
- O-Desmethylnaproxen O-glucuronide
- Description
- Not Available
- Structure
Structure for O-Desmethylnaproxen O-glucuronide
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 392.3567
Monoisotopic: 392.110732238 - Chemical Formula
- C19H20O9
- InChI Key
- BFGOTVVWSNGSME-FVNSOWSRSA-N
- InChI
- InChI=1S/C19H20O9/c1-8(17(23)24)9-2-3-11-7-12(5-4-10(11)6-9)27-19-15(22)13(20)14(21)16(28-19)18(25)26/h2-8,13-16,19-22H,1H3,(H,23,24)(H,25,26)/t8?,13-,14-,15+,16-,19?/m0/s1
- IUPAC Name
- (2S,3S,4S,5R)-6-{[6-(1-carboxyethyl)naphthalen-2-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
- SMILES
- CC(C(O)=O)C1=CC2=C(C=C1)C=C(OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C=C2
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 179.62434 predictedDeepCCS 1.0 (2019) [M+H]+ 182.01991 predictedDeepCCS 1.0 (2019) [M+Na]+ 188.06279 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.946 mg/mL ALOGPS logP 0.61 ALOGPS logP 0.89 Chemaxon logS -2.6 ALOGPS pKa (Strongest Acidic) 3.35 Chemaxon pKa (Strongest Basic) -3.7 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 9 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 153.75 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 92.38 m3·mol-1 Chemaxon Polarizability 38.32 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon