Metabolite Catechol duloxetine
- Name
- Catechol duloxetine
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 329.41
Monoisotopic: 329.10856465 - Chemical Formula
- C18H19NO3S
- InChI Key
- GGNUKUMOMWBKFX-INIZCTEOSA-N
- InChI
- InChI=1S/C18H19NO3S/c1-19-10-9-16(17-6-3-11-23-17)22-15-5-2-4-13-12(15)7-8-14(20)18(13)21/h2-8,11,16,19-21H,9-10H2,1H3/t16-/m0/s1
- IUPAC Name
- 5-[(1S)-3-(methylamino)-1-(thiophen-2-yl)propoxy]naphthalene-1,2-diol
- SMILES
- CNCC[C@H](OC1=CC=CC2=C(O)C(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]- 187.0000188 predictedDarkChem Lite v0.1.0 [M-H]- 168.13837 predictedDeepCCS 1.0 (2019) [M+H]+ 187.2736188 predictedDarkChem Lite v0.1.0 [M+H]+ 170.49635 predictedDeepCCS 1.0 (2019) [M+Na]+ 186.5592188 predictedDarkChem Lite v0.1.0 [M+Na]+ 177.78902 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 23200274
- BindingDB
- 50148373
- ChEMBL
- CHEMBL326713
- Predicted Properties
Property Value Source Water Solubility 0.00841 mg/mL ALOGPS logP 3.89 ALOGPS logP 2.65 Chemaxon logS -4.6 ALOGPS pKa (Strongest Acidic) 8.89 Chemaxon pKa (Strongest Basic) 9.77 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 61.72 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 91.7 m3·mol-1 Chemaxon Polarizability 34.97 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