Metabolite Vortioxetine Metabolite 1
- Name
- Vortioxetine Metabolite 1
- Description
- Not Available
- Structure
Structure for Vortioxetine Metabolite 1
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 315.45
Monoisotopic: 315.152560963 - Chemical Formula
- C18H23N2OS
- InChI Key
- INVFGIUFVDSKAT-UHFFFAOYSA-O
- InChI
- InChI=1S/C18H22N2OS/c1-14-12-15(13-21)6-7-17(14)22-18-5-3-2-4-16(18)20-10-8-19-9-11-20/h2-7,12,19,21H,8-11,13H2,1H3/p+1
- IUPAC Name
- 4-(2-{[4-(hydroxymethyl)-2-methylphenyl]sulfanyl}phenyl)piperazin-1-ium
- SMILES
- CC1=C(SC2=CC=CC=C2N2CC[NH2+]CC2)C=CC(CO)=C1
- Reactions
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 171.06763 predictedDeepCCS 1.0 (2019) [M+H]+ 173.46373 predictedDeepCCS 1.0 (2019) [M+Na]+ 179.5141 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.00126 mg/mL ALOGPS logP 0.92 ALOGPS logP 3.48 Chemaxon logS -5.4 ALOGPS pKa (Strongest Acidic) 15.01 Chemaxon pKa (Strongest Basic) 8.85 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 40.08 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 107.2 m3·mol-1 Chemaxon Polarizability 36.36 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon