Metabolite 5-hydroxy, 6-methoxy duloxetine
- Name
- 5-hydroxy, 6-methoxy duloxetine
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- B18NZM26WW
- CAS number
- Not Available
- Weight
- Average: 343.44
Monoisotopic: 343.124214714 - Chemical Formula
- C19H21NO3S
- InChI Key
- MHWRJCBZOCBFBD-INIZCTEOSA-N
- InChI
- InChI=1S/C19H21NO3S/c1-20-11-10-16(18-7-4-12-24-18)23-15-6-3-5-14-13(15)8-9-17(22-2)19(14)21/h3-9,12,16,20-21H,10-11H2,1-2H3/t16-/m0/s1
- IUPAC Name
- 2-methoxy-5-[(1S)-3-(methylamino)-1-(thiophen-2-yl)propoxy]naphthalen-1-ol
- SMILES
- CNCC[C@H](OC1=CC=CC2=C(O)C(OC)=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]- 194.9882213 predictedDarkChem Lite v0.1.0 [M-H]- 171.7459 predictedDeepCCS 1.0 (2019) [M+H]+ 194.7131213 predictedDarkChem Lite v0.1.0 [M+H]+ 174.26118 predictedDeepCCS 1.0 (2019) [M+Na]+ 194.3913213 predictedDarkChem Lite v0.1.0 [M+Na]+ 181.63632 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 23200387
- BindingDB
- 50148378
- ChEMBL
- CHEMBL119605
- ZINC
- ZINC000022060783
- Predicted Properties
Property Value Source Water Solubility 0.00377 mg/mL ALOGPS logP 4.4 ALOGPS logP 3 Chemaxon logS -5 ALOGPS pKa (Strongest Acidic) 9.29 Chemaxon pKa (Strongest Basic) 9.91 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 50.72 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 96.18 m3·mol-1 Chemaxon Polarizability 37.2 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