Metabolite 5'-Hydroxyphenylcarvedilol
- Name
- 5'-Hydroxyphenylcarvedilol
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 422.4736
Monoisotopic: 422.184171952 - Chemical Formula
- C24H26N2O5
- InChI Key
- PVUVZUBTCLBJMT-UHFFFAOYSA-N
- InChI
- InChI=1S/C24H26N2O5/c1-29-21-10-9-16(27)13-23(21)30-12-11-25-14-17(28)15-31-22-8-4-7-20-24(22)18-5-2-3-6-19(18)26-20/h2-10,13,17,25-28H,11-12,14-15H2,1H3
- IUPAC Name
- 3-(2-{[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino}ethoxy)-4-methoxyphenol
- SMILES
- COC1=C(OCCNCC(O)COC2=CC=CC3=C2C2=CC=CC=C2N3)C=C(O)C=C1
- Reactions
- Carvedilol 5'-Hydroxyphenylcarvedilol
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 208.313293 predictedDarkChem Lite v0.1.0 [M-H]- 199.952193 predictedDarkChem Lite v0.1.0 [M-H]- 186.70015 predictedDeepCCS 1.0 (2019) [M+H]+ 206.767493 predictedDarkChem Lite v0.1.0 [M+H]+ 199.425693 predictedDarkChem Lite v0.1.0 [M+H]+ 189.1021 predictedDeepCCS 1.0 (2019) [M+Na]+ 205.823593 predictedDarkChem Lite v0.1.0 [M+Na]+ 198.958793 predictedDarkChem Lite v0.1.0 [M+Na]+ 196.90883 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0013948
- ChemSpider
- 3392478
- ChEBI
- 175369
- ChEMBL
- CHEMBL3739919
- Predicted Properties
Property Value Source Water Solubility 0.0112 mg/mL ALOGPS logP 3.19 ALOGPS logP 2.89 Chemaxon logS -4.6 ALOGPS pKa (Strongest Acidic) 9.96 Chemaxon pKa (Strongest Basic) 8.7 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 95.97 Å2 Chemaxon Rotatable Bond Count 10 Chemaxon Refractivity 117.62 m3·mol-1 Chemaxon Polarizability 46.07 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