Metabolite Fluoxetine glucuronide
- Name
- Fluoxetine glucuronide
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 485.4502
Monoisotopic: 485.166136806 - Chemical Formula
- C23H26F3NO7
- InChI Key
- ROQAUFRWFXOLOE-GDBUUVARSA-N
- InChI
- InChI=1S/C23H26F3NO7/c1-27(21-19(30)17(28)18(29)20(34-21)22(31)32)12-11-16(13-5-3-2-4-6-13)33-15-9-7-14(8-10-15)23(24,25)26/h2-10,16-21,28-30H,11-12H2,1H3,(H,31,32)/t16?,17-,18-,19+,20-,21?/m0/s1
- IUPAC Name
- (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[methyl({3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl})amino]oxane-2-carboxylic acid
- SMILES
- CN(CCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1)C1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O
- Reactions
- Fluoxetine Fluoxetine glucuronide
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 197.10335 predictedDeepCCS 1.0 (2019) [M+H]+ 199.05344 predictedDeepCCS 1.0 (2019) [M+Na]+ 205.52885 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.133 mg/mL ALOGPS logP 2.36 ALOGPS logP -0.069 Chemaxon logS -3.6 ALOGPS pKa (Strongest Acidic) 3.37 Chemaxon pKa (Strongest Basic) 6.31 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 119.69 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 113.19 m3·mol-1 Chemaxon Polarizability 45.73 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon