Metabolite 4-hydroxyatomoxetine-O-glucuronide
- Name
- 4-hydroxyatomoxetine-O-glucuronide
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- UUS82IU3JO
- CAS number
- Not Available
- Weight
- Average: 421.446
Monoisotopic: 421.173666833 - Chemical Formula
- C21H27NO8
- InChI Key
- QSQZPCGVAXGEAS-XMCWUVTKSA-N
- InChI
- InChI=1S/C21H27NO8/c1-22-10-9-14(12-5-3-2-4-6-12)28-15-8-7-13(23)11-16(15)29-21-19(26)17(24)18(25)20(27)30-21/h2-8,11,14,17-27H,9-10H2,1H3/t14-,17?,18?,19?,20?,21?/m1/s1
- IUPAC Name
- 6-{5-hydroxy-2-[(1R)-3-(methylamino)-1-phenylpropoxy]phenoxy}oxane-2,3,4,5-tetrol
- SMILES
- CNCC[C@@H](OC1=CC=C(O)C=C1OC1OC(O)C(O)C(O)C1O)C1=CC=CC=C1
- Reactions
- Atomoxetine 4-hydroxyatomoxetine
- 4-hydroxyatomoxetine 4-hydroxyatomoxetine-O-glucuronide
- Atomoxetine 4-hydroxyatomoxetine
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 190.86266 predictedDeepCCS 1.0 (2019) [M+H]+ 193.22067 predictedDeepCCS 1.0 (2019) [M+Na]+ 199.9348 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 2.98 mg/mL ALOGPS logP 0.96 ALOGPS logP 0.093 Chemaxon logS -2.2 ALOGPS pKa (Strongest Acidic) 10.1 Chemaxon pKa (Strongest Basic) 9.52 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 9 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 140.87 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 105.57 m3·mol-1 Chemaxon Polarizability 42.91 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon