Metabolite 9-hydroxyrisperidone
- Name
- 9-hydroxyrisperidone
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 426.4839
Monoisotopic: 426.206718955 - Chemical Formula
- C23H27FN4O3
- InChI Key
- PMXMIIMHBWHSKN-UHFFFAOYSA-N
- InChI
- InChI=1S/C23H27FN4O3/c1-14-17(23(30)28-9-2-3-19(29)22(28)25-14)8-12-27-10-6-15(7-11-27)21-18-5-4-16(24)13-20(18)31-26-21/h4-5,13,15,19,29H,2-3,6-12H2,1H3
- IUPAC Name
- 3-{2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl}-9-hydroxy-2-methyl-4H,6H,7H,8H,9H-pyrido[1,2-a]pyrimidin-4-one
- SMILES
- CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCC(O)C2=N1
- Reactions
- Risperidone 9-hydroxyrisperidone
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 199.877896 predictedDarkChem Lite v0.1.0 [M-H]- 201.10147 predictedDeepCCS 1.0 (2019) [M-H]- 199.877896 predictedDarkChem Lite v0.1.0 [M-H]- 201.10147 predictedDeepCCS 1.0 (2019) [M+H]+ 200.325696 predictedDarkChem Lite v0.1.0 [M+H]+ 203.45949 predictedDeepCCS 1.0 (2019) [M+H]+ 200.325696 predictedDarkChem Lite v0.1.0 [M+H]+ 203.45949 predictedDeepCCS 1.0 (2019) [M+Na]+ 199.658696 predictedDarkChem Lite v0.1.0 [M+Na]+ 210.13396 predictedDeepCCS 1.0 (2019) [M+Na]+ 199.658696 predictedDarkChem Lite v0.1.0 [M+Na]+ 210.13396 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0015396
- ChemSpider
- 103109
- BindingDB
- 50252513
- ChEBI
- 83804
- ChEMBL
- CHEMBL1621
- PharmGKB
- PA163518919
- Wikipedia
- Paliperidone
- Predicted Properties
Property Value Source Water Solubility 0.297 mg/mL ALOGPS logP 2.3 ALOGPS logP 1.76 Chemaxon logS -3.2 ALOGPS pKa (Strongest Acidic) 13.74 Chemaxon pKa (Strongest Basic) 8.76 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 82.17 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 116.04 m3·mol-1 Chemaxon Polarizability 45.95 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon