Metabolite Promethazine Sulphoxide
- Name
- Promethazine Sulphoxide
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- G44A4PX06U
- CAS number
- Not Available
- Weight
- Average: 300.42
Monoisotopic: 300.129634446 - Chemical Formula
- C17H20N2OS
- InChI Key
- OWTCLFIFAFHQIX-UHFFFAOYSA-N
- InChI
- InChI=1S/C17H20N2OS/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)21(20)17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3
- IUPAC Name
- 10-[2-(dimethylamino)propyl]-10H-5lambda4-phenothiazin-5-one
- SMILES
- CC(CN1C2=CC=CC=C2S(=O)C2=CC=CC=C12)N(C)C
- Reactions
- Promethazine Promethazine Sulphoxide
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 162.46858 predictedDeepCCS 1.0 (2019) [M+H]+ 164.82657 predictedDeepCCS 1.0 (2019) [M+Na]+ 171.42601 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 56727
- ChEMBL
- CHEMBL3544889
- Predicted Properties
Property Value Source Water Solubility 1.3 mg/mL ALOGPS logP 1.92 ALOGPS logP 2.91 Chemaxon logS -2.4 ALOGPS pKa (Strongest Basic) 9.08 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 23.55 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 89.88 m3·mol-1 Chemaxon Polarizability 33.16 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon