Metabolite 4-hydroxyatomoxetine
- Name
- 4-hydroxyatomoxetine
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- 6T2XYC0A9R
- CAS number
- Not Available
- Weight
- Average: 271.3541
Monoisotopic: 271.157228921 - Chemical Formula
- C17H21NO2
- InChI Key
- PPXQPRLGNSJNJM-QGZVFWFLSA-N
- InChI
- InChI=1S/C17H21NO2/c1-13-12-15(19)8-9-16(13)20-17(10-11-18-2)14-6-4-3-5-7-14/h3-9,12,17-19H,10-11H2,1-2H3/t17-/m1/s1
- IUPAC Name
- 3-methyl-4-[(1R)-3-(methylamino)-1-phenylpropoxy]phenol
- SMILES
- CNCC[C@@H](OC1=CC=C(O)C=C1C)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]- 176.4582089 predictedDarkChem Lite v0.1.0 [M-H]- 178.0239089 predictedDarkChem Lite v0.1.0 [M-H]- 164.87889 predictedDeepCCS 1.0 (2019) [M+H]+ 177.3630089 predictedDarkChem Lite v0.1.0 [M+H]+ 178.8313089 predictedDarkChem Lite v0.1.0 [M+H]+ 167.2369 predictedDeepCCS 1.0 (2019) [M+Na]+ 177.3171089 predictedDarkChem Lite v0.1.0 [M+Na]+ 177.9203089 predictedDarkChem Lite v0.1.0 [M+Na]+ 173.33005 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060766
- ChemSpider
- 7992660
- BindingDB
- 50150055
- ChEBI
- 169767
- ChEMBL
- CHEMBL361467
- ZINC
- ZINC000001553549
- Predicted Properties
Property Value Source Water Solubility 0.0321 mg/mL ALOGPS logP 3.23 ALOGPS logP 3.03 Chemaxon logS -3.9 ALOGPS pKa (Strongest Acidic) 10.24 Chemaxon pKa (Strongest Basic) 9.6 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 41.49 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 81.42 m3·mol-1 Chemaxon Polarizability 30.83 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