Metabolite 10-alpha-hydroxyl Ketotifen
- Name
- 10-alpha-hydroxyl Ketotifen
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 311.44
Monoisotopic: 311.134385474 - Chemical Formula
- C19H21NOS
- InChI Key
- TZHJFZBFWVCFAA-UHFFFAOYSA-N
- InChI
- InChI=1S/C19H21NOS/c1-20-9-6-13(7-10-20)18-15-5-3-2-4-14(15)12-17(21)19-16(18)8-11-22-19/h2-5,8,11,17,21H,6-7,9-10,12H2,1H3
- IUPAC Name
- 2-(1-methylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.0^{3,7}]tetradeca-1(14),3(7),4,10,12-pentaen-8-ol
- SMILES
- CN1CCC(CC1)=C1C2=C(SC=C2)C(O)CC2=CC=CC=C12
- Reactions
- Ketotifen 10-alpha-hydroxyl Ketotifen
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 179.0801904 predictedDarkChem Lite v0.1.0 [M-H]- 169.07436 predictedDeepCCS 1.0 (2019) [M+H]+ 179.8415904 predictedDarkChem Lite v0.1.0 [M+H]+ 171.43236 predictedDeepCCS 1.0 (2019) [M+Na]+ 179.2967904 predictedDarkChem Lite v0.1.0 [M+Na]+ 177.52551 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 286324
- Predicted Properties
Property Value Source logP 3.26 Chemaxon pKa (Strongest Acidic) 13.84 Chemaxon pKa (Strongest Basic) 7.92 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 0 Chemaxon Refractivity 102.46 m3·mol-1 Chemaxon Polarizability 35.07 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon