Metabolite Propranolol Glucuronide
- Name
- Propranolol Glucuronide
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- 64CG9RE9H6
- CAS number
- Not Available
- Weight
- Average: 435.473
Monoisotopic: 435.189316898 - Chemical Formula
- C22H29NO8
- InChI Key
- PCALHJGQCKATMK-QVKBUXFFSA-N
- InChI
- InChI=1S/C22H29NO8/c1-12(2)23-10-14(11-29-16-9-5-7-13-6-3-4-8-15(13)16)30-22-19(26)17(24)18(25)20(31-22)21(27)28/h3-9,12,14,17-20,22-26H,10-11H2,1-2H3,(H,27,28)/t14?,17-,18-,19+,20-,22?/m0/s1
- IUPAC Name
- (2S,3S,4S,5R)-3,4,5-trihydroxy-6-{[1-(naphthalen-1-yloxy)-3-[(propan-2-yl)amino]propan-2-yl]oxy}oxane-2-carboxylic acid
- SMILES
- CC(C)NCC(COC1=CC=CC2=C1C=CC=C2)OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O
- Reactions
- Propranolol Propranolol Glucuronide
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 193.61081 predictedDeepCCS 1.0 (2019) [M+H]+ 196.0064 predictedDeepCCS 1.0 (2019) [M+Na]+ 202.56345 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 8224158
- Predicted Properties
Property Value Source Water Solubility 0.888 mg/mL ALOGPS logP 0.88 ALOGPS logP -1.3 Chemaxon logS -2.7 ALOGPS pKa (Strongest Acidic) 3.03 Chemaxon pKa (Strongest Basic) 9.58 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 9 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 137.71 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 109.11 m3·mol-1 Chemaxon Polarizability 45.39 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon