Metabolite N,O-Didesmethylvenlafaxine
- Name
- N,O-Didesmethylvenlafaxine
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- DYW3W9739Y
- CAS number
- Not Available
- Weight
- Average: 249.3486
Monoisotopic: 249.172878985 - Chemical Formula
- C15H23NO2
- InChI Key
- MMSWXJSQCAEDLK-UHFFFAOYSA-N
- InChI
- InChI=1S/C15H23NO2/c1-16-11-14(12-5-7-13(17)8-6-12)15(18)9-3-2-4-10-15/h5-8,14,16-18H,2-4,9-11H2,1H3
- IUPAC Name
- 4-[1-(1-hydroxycyclohexyl)-2-(methylamino)ethyl]phenol
- SMILES
- [H]N(C)CC(C1=CC=C(O)C=C1)C1(O)CCCCC1
- Reactions
- Desvenlafaxine N,O-Didesmethylvenlafaxine
- N,O-Didesmethylvenlafaxine N,O-didesmethylvenlafaxine glucuronide
- N,O-Didesmethylvenlafaxine N,N,O-tridesmethylvenlafaxine
- Venlafaxine N-Desmethylvenlafaxine
- N-Desmethylvenlafaxine N,O-Didesmethylvenlafaxine
- Venlafaxine Desvenlafaxine
- Desvenlafaxine N,O-Didesmethylvenlafaxine
- N,O-Didesmethylvenlafaxine N,O-didesmethylvenlafaxine glucuronide
- N,O-Didesmethylvenlafaxine N,N,O-tridesmethylvenlafaxine
- Desvenlafaxine O-Desmethylvenlafaxine glucuronide
- Desvenlafaxine N,O-Didesmethylvenlafaxine
- Desvenlafaxine N,O-Didesmethylvenlafaxine
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 166.8112616 predictedDarkChem Lite v0.1.0 [M-H]- 159.40529 predictedDeepCCS 1.0 (2019) [M+H]+ 167.8325616 predictedDarkChem Lite v0.1.0 [M+H]+ 161.76329 predictedDeepCCS 1.0 (2019) [M+Na]+ 167.2853616 predictedDarkChem Lite v0.1.0 [M+Na]+ 167.85645 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060852
- ChemSpider
- 2693701
- ChEBI
- 83529
- Predicted Properties
Property Value Source Water Solubility 0.297 mg/mL ALOGPS logP 2.08 ALOGPS logP 1.74 Chemaxon logS -2.9 ALOGPS pKa (Strongest Acidic) 10.29 Chemaxon pKa (Strongest Basic) 9.57 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 52.49 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 73.25 m3·mol-1 Chemaxon Polarizability 28.62 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