Metabolite Desmethylazelastine
- Name
- Desmethylazelastine
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- 8W9SOB28Q4
- CAS number
- Not Available
- Weight
- Average: 367.872
Monoisotopic: 367.145140048 - Chemical Formula
- C21H22ClN3O
- InChI Key
- WRYCMIFVXDQIKN-UHFFFAOYSA-N
- InChI
- InChI=1S/C21H22ClN3O/c22-16-9-7-15(8-10-16)14-20-18-5-1-2-6-19(18)21(26)25(24-20)17-4-3-12-23-13-11-17/h1-2,5-10,17,23H,3-4,11-14H2
- IUPAC Name
- 2-(azepan-4-yl)-4-[(4-chlorophenyl)methyl]-1,2-dihydrophthalazin-1-one
- SMILES
- ClC1=CC=C(CC2=NN(C3CCCNCC3)C(=O)C3=CC=CC=C23)C=C1
- Reactions
- Azelastine Desmethylazelastine
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 191.9930562 predictedDarkChem Lite v0.1.0 [M-H]- 185.95572 predictedDeepCCS 1.0 (2019) [M+H]+ 191.9862562 predictedDarkChem Lite v0.1.0 [M+H]+ 188.47986 predictedDeepCCS 1.0 (2019) [M+Na]+ 192.0624562 predictedDarkChem Lite v0.1.0 [M+Na]+ 196.25851 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060534
- ChemSpider
- 142721
- BindingDB
- 50420234
- ChEMBL
- CHEMBL2074921
- Predicted Properties
Property Value Source Water Solubility 0.0104 mg/mL ALOGPS logP 3.25 ALOGPS logP 3.66 Chemaxon logS -4.6 ALOGPS pKa (Strongest Basic) 10.37 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 44.7 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 105.22 m3·mol-1 Chemaxon Polarizability 39.6 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon