Metabolite Promethazine Hydroxy Metabolite
- Name
- Promethazine Hydroxy Metabolite
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 302.44
Monoisotopic: 302.14528451 - Chemical Formula
- C17H22N2OS
- InChI Key
- BKXCJOZEXPYTPH-UHFFFAOYSA-N
- InChI
- InChI=1S/C17H22N2OS/c1-12(18(2)3)11-19-14-6-4-5-7-16(14)21-17-9-8-13(20)10-15(17)19/h4-10,12,15,17,20H,11H2,1-3H3
- IUPAC Name
- 10-[2-(dimethylamino)propyl]-10,10a-dihydro-4aH-phenothiazin-2-ol
- SMILES
- CC(CN1C2C=C(O)C=CC2SC2=CC=CC=C12)N(C)C
- Reactions
- Promethazine Promethazine Hydroxy Metabolite
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 162.10861 predictedDeepCCS 1.0 (2019) [M+H]+ 164.46663 predictedDeepCCS 1.0 (2019) [M+Na]+ 170.65428 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.0849 mg/mL ALOGPS logP 3.12 ALOGPS logP 2.82 Chemaxon logS -3.6 ALOGPS pKa (Strongest Acidic) 10.49 Chemaxon pKa (Strongest Basic) 9.1 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 26.71 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 93.79 m3·mol-1 Chemaxon Polarizability 33.5 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