Metabolite O-Desmethylcarvedilol
- Name
- O-Desmethylcarvedilol
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- W0HIU4LI95
- CAS number
- Not Available
- Weight
- Average: 392.4477
Monoisotopic: 392.173607266 - Chemical Formula
- C23H24N2O4
- InChI Key
- XAUKPPPYYOKVQJ-UHFFFAOYSA-N
- InChI
- InChI=1S/C23H24N2O4/c26-16(14-24-12-13-28-21-10-4-3-9-20(21)27)15-29-22-11-5-8-19-23(22)17-6-1-2-7-18(17)25-19/h1-11,16,24-27H,12-15H2
- IUPAC Name
- 2-(2-{[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino}ethoxy)phenol
- SMILES
- OC(CNCCOC1=CC=CC=C1O)COC1=CC=CC2=C1C1=CC=CC=C1N2
- Reactions
- Carvedilol O-Desmethylcarvedilol
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 196.3097361 predictedDarkChem Lite v0.1.0 [M-H]- 181.03505 predictedDeepCCS 1.0 (2019) [M+H]+ 194.1285361 predictedDarkChem Lite v0.1.0 [M+H]+ 183.39305 predictedDeepCCS 1.0 (2019) [M+Na]+ 194.5056361 predictedDarkChem Lite v0.1.0 [M+Na]+ 190.64844 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0013949
- ChemSpider
- 137205
- ChEBI
- 175128
- ChEMBL
- CHEMBL2440861
- Predicted Properties
Property Value Source Water Solubility 0.01 mg/mL ALOGPS logP 3.45 ALOGPS logP 3.04 Chemaxon logS -4.6 ALOGPS pKa (Strongest Acidic) 9.99 Chemaxon pKa (Strongest Basic) 8.72 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 86.74 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 111.16 m3·mol-1 Chemaxon Polarizability 43.33 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon