Metabolite desmethylastemizole
- Name
- desmethylastemizole
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- L460QHM1YN
- CAS number
- Not Available
- Weight
- Average: 444.5438
Monoisotopic: 444.232539775 - Chemical Formula
- C27H29FN4O
- InChI Key
- LAGYWHSFHIMTPE-UHFFFAOYSA-N
- InChI
- InChI=1S/C27H29FN4O/c28-22-9-5-21(6-10-22)19-32-26-4-2-1-3-25(26)30-27(32)29-23-14-17-31(18-15-23)16-13-20-7-11-24(33)12-8-20/h1-12,23,33H,13-19H2,(H,29,30)
- IUPAC Name
- 4-{2-[4-({1-[(4-fluorophenyl)methyl]-1H-1,3-benzodiazol-2-yl}amino)piperidin-1-yl]ethyl}phenol
- SMILES
- OC1=CC=C(CCN2CCC(CC2)NC2=NC3=CC=CC=C3N2CC2=CC=C(F)C=C2)C=C1
- Reactions
- Astemizole desmethylastemizole
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 220.1304766 predictedDarkChem Lite v0.1.0 [M-H]- 202.85326 predictedDeepCCS 1.0 (2019) [M+H]+ 220.3199766 predictedDarkChem Lite v0.1.0 [M+H]+ 205.21126 predictedDeepCCS 1.0 (2019) [M+Na]+ 220.5389766 predictedDarkChem Lite v0.1.0 [M+Na]+ 211.6515 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0061013
- ChemSpider
- 137238
- BindingDB
- 50131433
- ChEBI
- 175566
- ChEMBL
- CHEMBL60796
- ZINC
- ZINC000013537287
- PharmGKB
- PA165817936
- Predicted Properties
Property Value Source Water Solubility 0.0035 mg/mL ALOGPS logP 4.61 ALOGPS logP 5.03 Chemaxon logS -5.1 ALOGPS pKa (Strongest Acidic) 10.27 Chemaxon pKa (Strongest Basic) 8.72 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 53.32 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 131.16 m3·mol-1 Chemaxon Polarizability 49.97 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon