Metabolite Hydroxydesmethyl doxepin
- Name
- Hydroxydesmethyl doxepin
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 281.355
Monoisotopic: 281.141578856 - Chemical Formula
- C18H19NO2
- InChI Key
- LUWRONBNZDYVBL-APSNUPSMSA-N
- InChI
- InChI=1S/C18H19NO2/c1-19-10-4-7-16-15-6-3-2-5-13(15)12-21-18-9-8-14(20)11-17(16)18/h2-3,5-9,11,19-20H,4,10,12H2,1H3/b16-7-
- IUPAC Name
- (2Z)-2-[3-(methylamino)propylidene]-9-oxatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-5-ol
- SMILES
- CNCC\C=C1\C2=C(COC3=C1C=C(O)C=C3)C=CC=C2
- Reactions
- Doxepin Formaldehyde and N-desmethyldoxepin
- N-desmethyldoxepin Didesmethyl doxepin
- N-desmethyldoxepin Hydroxydesmethyl doxepin
- Hydroxydesmethyl doxepin Hydroxydesmethyl doxepin glucuronide
- Doxepin Formaldehyde and N-desmethyldoxepin
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 171.58032 predictedDeepCCS 1.0 (2019) [M+H]+ 173.93832 predictedDeepCCS 1.0 (2019) [M+Na]+ 180.03148 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.00982 mg/mL ALOGPS logP 3.39 ALOGPS logP 2.25 Chemaxon logS -4.5 ALOGPS pKa (Strongest Acidic) 9.7 Chemaxon pKa (Strongest Basic) 10.55 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 3 Chemaxon Refractivity 94.93 m3·mol-1 Chemaxon Polarizability 31.78 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 No Chemaxon