Metabolite 5-hydroxy duloxetine
- Name
- 5-hydroxy duloxetine
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- 24CAA38X5F
- CAS number
- Not Available
- Weight
- Average: 313.42
Monoisotopic: 313.11365003 - Chemical Formula
- C18H19NO2S
- InChI Key
- MBVKPOXXMWDHKB-KRWDZBQOSA-N
- InChI
- InChI=1S/C18H19NO2S/c1-19-11-10-17(18-9-4-12-22-18)21-16-8-3-5-13-14(16)6-2-7-15(13)20/h2-9,12,17,19-20H,10-11H2,1H3/t17-/m0/s1
- IUPAC Name
- 5-[(1S)-3-(methylamino)-1-(thiophen-2-yl)propoxy]naphthalen-1-ol
- SMILES
- CNCC[C@H](OC1=CC=CC2=C(O)C=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]- 184.2205402 predictedDarkChem Lite v0.1.0 [M-H]- 165.91438 predictedDeepCCS 1.0 (2019) [M+H]+ 184.8255402 predictedDarkChem Lite v0.1.0 [M+H]+ 168.27238 predictedDeepCCS 1.0 (2019) [M+Na]+ 184.5141402 predictedDarkChem Lite v0.1.0 [M+Na]+ 175.00954 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 23200388
- BindingDB
- 50148377
- ChEMBL
- CHEMBL324967
- ZINC
- ZINC000027099106
- Predicted Properties
Property Value Source Water Solubility 0.00481 mg/mL ALOGPS logP 4.53 ALOGPS logP 3.16 Chemaxon logS -4.8 ALOGPS pKa (Strongest Acidic) 9.29 Chemaxon pKa (Strongest Basic) 9.92 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 34.09 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