Metabolite N-desmethyltoremifene
- Name
- N-desmethyltoremifene
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- 2EBS4A61GK
- CAS number
- Not Available
- Weight
- Average: 391.933
Monoisotopic: 391.170292166 - Chemical Formula
- C25H26ClNO
- InChI Key
- WKJKBQYEFAFHCY-IZHYLOQSSA-N
- InChI
- InChI=1S/C25H26ClNO/c1-27-18-19-28-23-14-12-22(13-15-23)25(21-10-6-3-7-11-21)24(16-17-26)20-8-4-2-5-9-20/h2-15,27H,16-19H2,1H3/b25-24-
- IUPAC Name
- (2-{4-[(1Z)-4-chloro-1,2-diphenylbut-1-en-1-yl]phenoxy}ethyl)(methyl)amine
- SMILES
- CNCCOC1=CC=C(C=C1)C(=C(\CCCl)C1=CC=CC=C1)\C1=CC=CC=C1
- Reactions
- Toremifene N-desmethyltoremifene
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 207.852855 predictedDarkChem Lite v0.1.0 [M-H]- 194.60889 predictedDeepCCS 1.0 (2019) [M+H]+ 208.668855 predictedDarkChem Lite v0.1.0 [M+H]+ 197.05873 predictedDeepCCS 1.0 (2019) [M+Na]+ 207.958455 predictedDarkChem Lite v0.1.0 [M+Na]+ 204.68864 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0061051
- ChemSpider
- 2299509
- ChEBI
- 169918
- ZINC
- ZINC000033650458
- Predicted Properties
Property Value Source Water Solubility 0.000172 mg/mL ALOGPS logP 5.76 ALOGPS logP 5.89 Chemaxon logS -6.4 ALOGPS pKa (Strongest Basic) 9.51 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 21.26 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 128.12 m3·mol-1 Chemaxon Polarizability 44.62 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule Yes Chemaxon