Metabolite Naproxen O-glucuronide
- Name
- Naproxen O-glucuronide
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 400.4648
Monoisotopic: 400.188588628 - Chemical Formula
- C23H28O6
- InChI Key
- JPEWXHCASWOSRA-LQLJUYLHSA-N
- InChI
- InChI=1S/C23H28O6/c1-12-13(2)20(21(24)25)28-23(14(12)3)29-22(26)15(4)16-6-7-18-11-19(27-5)9-8-17(18)10-16/h6-15,20,23H,1-5H3,(H,24,25)/t12-,13-,14+,15-,20-,23?/m0/s1
- IUPAC Name
- (2S,3S,4S,5R)-6-{[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxy}-3,4,5-trimethyloxane-2-carboxylic acid
- SMILES
- COC1=CC=C2C=C(C=CC2=C1)[C@H](C)C(=O)OC1O[C@@H]([C@@H](C)[C@H](C)[C@H]1C)C(O)=O
- Reactions
- Naproxen Naproxen O-glucuronide
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 187.68376 predictedDeepCCS 1.0 (2019) [M+H]+ 190.07933 predictedDeepCCS 1.0 (2019) [M+Na]+ 196.12772 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.0046 mg/mL ALOGPS logP 4.27 ALOGPS logP 4.85 Chemaxon logS -4.9 ALOGPS pKa (Strongest Acidic) 3.95 Chemaxon pKa (Strongest Basic) -4.3 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 82.06 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 106.92 m3·mol-1 Chemaxon Polarizability 42.99 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 Yes Chemaxon