Metabolite O-Deethylated candesartan
- Name
- O-Deethylated candesartan
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- RMN65A337Y
- CAS number
- Not Available
- Weight
- Average: 412.4008
Monoisotopic: 412.128388408 - Chemical Formula
- C22H16N6O3
- InChI Key
- KLCPKPIDOPBIQW-UHFFFAOYSA-N
- InChI
- InChI=1S/C22H16N6O3/c29-21(30)17-6-3-7-18-19(17)28(22(31)23-18)12-13-8-10-14(11-9-13)15-4-1-2-5-16(15)20-24-26-27-25-20/h1-11H,12H2,(H,23,31)(H,29,30)(H,24,25,26,27)
- IUPAC Name
- 2-hydroxy-1-{[2'-(2H-1,2,3,4-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methyl}-1H-1,3-benzodiazole-7-carboxylic acid
- SMILES
- OC(=O)C1=C2N(CC3=CC=C(C=C3)C3=CC=CC=C3C3=NNN=N3)C(O)=NC2=CC=C1
- Reactions
- Candesartan cilexetil Candesartan
- Candesartan O-Deethylated candesartan
- Candesartan Candesartan N2-glucuronide
- Candesartan Candesartan O-glucuronide
- Candesartan cilexetil Candesartan
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 202.4434598 predictedDarkChem Lite v0.1.0 [M-H]- 203.3244598 predictedDarkChem Lite v0.1.0 [M-H]- 197.65915 predictedDeepCCS 1.0 (2019) [M+H]+ 201.9129598 predictedDarkChem Lite v0.1.0 [M+H]+ 201.9386598 predictedDarkChem Lite v0.1.0 [M+H]+ 200.01714 predictedDeepCCS 1.0 (2019) [M+Na]+ 200.8334598 predictedDarkChem Lite v0.1.0 [M+Na]+ 201.0430598 predictedDarkChem Lite v0.1.0 [M+Na]+ 206.11029 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0013842
- ChemSpider
- 8222850
- ChEBI
- 145224
- ZINC
- ZINC000067664978
- Predicted Properties
Property Value Source Water Solubility 0.0167 mg/mL ALOGPS logP 3.27 ALOGPS logP 4.74 Chemaxon logS -4.4 ALOGPS pKa (Strongest Acidic) 3.51 Chemaxon pKa (Strongest Basic) 1.63 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 129.81 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 125.69 m3·mol-1 Chemaxon Polarizability 41.27 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