Metabolite 8-hydroxydesmethyl clomipramine
- Name
- 8-hydroxydesmethyl clomipramine
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- 17PE41HJN3
- CAS number
- Not Available
- Weight
- Average: 316.825
Monoisotopic: 316.134241011 - Chemical Formula
- C18H21ClN2O
- InChI Key
- MRLCQGACIDFFSH-UHFFFAOYSA-N
- InChI
- InChI=1S/C18H21ClN2O/c1-20-9-2-10-21-17-8-7-16(22)11-14(17)4-3-13-5-6-15(19)12-18(13)21/h5-8,11-12,20,22H,2-4,9-10H2,1H3
- IUPAC Name
- 14-chloro-2-[3-(methylamino)propyl]-2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-6-ol
- SMILES
- CNCCCN1C2=CC=C(O)C=C2CCC2=CC=C(Cl)C=C12
- Reactions
- Clomipramine 8-hydroxyclomipramine
- 8-hydroxyclomipramine 8-hydroxyclomipramine glucuronide
- 8-hydroxyclomipramine 8-hydroxydesmethyl clomipramine
- 8-hydroxydesmethyl clomipramine 8-hyroxydesmethyl clomipramine glucuronide
- Clomipramine 8-hydroxyclomipramine
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 179.4504332 predictedDarkChem Lite v0.1.0 [M-H]- 170.99709 predictedDeepCCS 1.0 (2019) [M+H]+ 180.1350332 predictedDarkChem Lite v0.1.0 [M+H]+ 173.35509 predictedDeepCCS 1.0 (2019) [M+Na]+ 179.5347332 predictedDarkChem Lite v0.1.0 [M+Na]+ 179.44823 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060803
- ChemSpider
- 8194268
- ChEBI
- 169626
- Predicted Properties
Property Value Source Water Solubility 0.0408 mg/mL ALOGPS logP 3.88 ALOGPS logP 3.78 Chemaxon logS -3.9 ALOGPS pKa (Strongest Acidic) 10.63 Chemaxon pKa (Strongest Basic) 9.9 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 35.5 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 92.1 m3·mol-1 Chemaxon Polarizability 35.17 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon