Metabolite 6-hydroxy duloxetine
- Name
- 6-hydroxy duloxetine
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 313.42
Monoisotopic: 313.11365003 - Chemical Formula
- C18H19NO2S
- InChI Key
- LEIFDHLVPBJTIV-KRWDZBQOSA-N
- InChI
- InChI=1S/C18H19NO2S/c1-19-10-9-17(18-6-3-11-22-18)21-16-5-2-4-13-12-14(20)7-8-15(13)16/h2-8,11-12,17,19-20H,9-10H2,1H3/t17-/m0/s1
- IUPAC Name
- 5-[(1S)-3-(methylamino)-1-(thiophen-2-yl)propoxy]naphthalen-2-ol
- SMILES
- CNCC[C@H](OC1=CC=CC2=CC(O)=CC=C12)C1=CC=CS1
- Reactions
- Duloxetine 5-hydroxy duloxetine and 6-hydroxy duloxetine
- 5-hydroxy duloxetine Catechol duloxetine
- Catechol duloxetine 5-hydroxy, 6-methoxy duloxetine
- 5-hydroxy, 6-methoxy duloxetine 5-hydroxy, 6-methoxy duloxetine sulfate
- 5-hydroxy, 6-methoxy duloxetine 5-hydroxy, 6-methoxy duloxetine glucuronide
- Catechol duloxetine 5-hydroxy, 6-methoxy duloxetine
- 6-hydroxy duloxetine Catechol duloxetine
- Catechol duloxetine 5-hydroxy, 6-methoxy duloxetine
- 5-hydroxy, 6-methoxy duloxetine 5-hydroxy, 6-methoxy duloxetine sulfate
- 5-hydroxy, 6-methoxy duloxetine 5-hydroxy, 6-methoxy duloxetine glucuronide
- Catechol duloxetine 5-hydroxy, 6-methoxy duloxetine
- 5-hydroxy duloxetine Catechol duloxetine
- Duloxetine 5-hydroxy duloxetine and 6-hydroxy duloxetine
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 165.9048 predictedDeepCCS 1.0 (2019) [M+H]+ 168.2628 predictedDeepCCS 1.0 (2019) [M+Na]+ 174.97816 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 8262489
- BindingDB
- 50148370
- ChEMBL
- CHEMBL332098
- Predicted Properties
Property Value Source Water Solubility 0.00374 mg/mL ALOGPS logP 4.61 ALOGPS logP 3.3 Chemaxon logS -4.9 ALOGPS pKa (Strongest Acidic) 10.03 Chemaxon pKa (Strongest Basic) 9.42 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 89.71 m3·mol-1 Chemaxon Polarizability 34.14 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