Metabolite b-dihydrotetrabenazine
- Name
- b-dihydrotetrabenazine
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 319.4385
Monoisotopic: 319.214743799 - Chemical Formula
- C19H29NO3
- InChI Key
- WEQLWGNDNRARGE-UHFFFAOYSA-N
- InChI
- InChI=1S/C19H29NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16-17,21H,5-7,10-11H2,1-4H3
- IUPAC Name
- 9,10-dimethoxy-3-(2-methylpropyl)-1H,2H,3H,4H,6H,7H,11bH-pyrido[2,1-a]isoquinolin-2-ol
- SMILES
- COC1=C(OC)C=C2C3CC(O)C(CC(C)C)CN3CCC2=C1
- Reactions
- Tetrabenazine b-dihydrotetrabenazine
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 196.4677832 predictedDarkChem Lite v0.1.0 [M-H]- 175.437 predictedDeepCCS 1.0 (2019) [M+H]+ 196.2878832 predictedDarkChem Lite v0.1.0 [M+H]+ 177.795 predictedDeepCCS 1.0 (2019) [M+Na]+ 196.4737832 predictedDarkChem Lite v0.1.0 [M+Na]+ 183.88814 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060578
- ChemSpider
- 110379
- BindingDB
- 50459619
- ChEBI
- 174330
- ChEMBL
- CHEMBL4206824
- Predicted Properties
Property Value Source Water Solubility 0.276 mg/mL ALOGPS logP 2.98 ALOGPS logP 2.67 Chemaxon logS -3.1 ALOGPS pKa (Strongest Acidic) 14.85 Chemaxon pKa (Strongest Basic) 8.18 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 41.93 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 92.4 m3·mol-1 Chemaxon Polarizability 37.62 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