Metabolite E-10-Hydroxyamitriptyline
- Name
- E-10-Hydroxyamitriptyline
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- 8646K54I21
- CAS number
- Not Available
- Weight
- Average: 293.4027
Monoisotopic: 293.177964363 - Chemical Formula
- C20H23NO
- InChI Key
- GHWBJXOKAFHZAI-SFQUDFHCSA-N
- InChI
- InChI=1S/C20H23NO/c1-21(2)13-7-12-17-16-9-4-3-8-15(16)14-20(22)19-11-6-5-10-18(17)19/h3-6,8-12,20,22H,7,13-14H2,1-2H3/b17-12+
- IUPAC Name
- (2E)-2-[3-(dimethylamino)propylidene]tricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-9-ol
- SMILES
- [H]\C(CCN(C)C)=C1\C2=CC=CC=C2CC(O)C2=CC=CC=C12
- Reactions
- Amitriptyline E-10-Hydroxyamitriptyline
- E-10-Hydroxyamitriptyline E-10-Hydroxynortriptyline
- E-10-Hydroxynortriptyline E-10-Hydroxydesmethylnortriptyline
- E-10-Hydroxyamitriptyline E-10-Hydroxynortriptyline
- Amitriptyline E-10-Hydroxyamitriptyline
- Amitriptyline E-10-Hydroxyamitriptyline
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 184.5763084 predictedDarkChem Lite v0.1.0 [M-H]- 170.42964 predictedDeepCCS 1.0 (2019) [M+H]+ 185.0740084 predictedDarkChem Lite v0.1.0 [M+H]+ 172.78764 predictedDeepCCS 1.0 (2019) [M+Na]+ 184.9378084 predictedDarkChem Lite v0.1.0 [M+Na]+ 178.88078 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0013888
- ChemSpider
- 4957199
- ChEBI
- 174098
- ChEMBL
- CHEMBL3544582
- Predicted Properties
Property Value Source Water Solubility 0.0656 mg/mL ALOGPS logP 3.84 ALOGPS logP 3.58 Chemaxon logS -3.6 ALOGPS pKa (Strongest Acidic) 14.26 Chemaxon pKa (Strongest Basic) 9.76 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 23.47 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 103.02 m3·mol-1 Chemaxon Polarizability 34.42 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