Metabolite fexofenadine
- Name
- fexofenadine
- Description
- Not Available
- Structure
Structure for fexofenadine
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 501.6564
Monoisotopic: 501.287908741 - Chemical Formula
- C32H39NO4
- InChI Key
- RWTNPBWLLIMQHL-UHFFFAOYSA-N
- InChI
- InChI=1S/C32H39NO4/c1-31(2,30(35)36)25-17-15-24(16-18-25)29(34)14-9-21-33-22-19-28(20-23-33)32(37,26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-13,15-18,28-29,34,37H,9,14,19-23H2,1-2H3,(H,35,36)
- IUPAC Name
- 2-(4-{1-hydroxy-4-[4-(hydroxydiphenylmethyl)piperidin-1-yl]butyl}phenyl)-2-methylpropanoic acid
- SMILES
- CC(C)(C(O)=O)C1=CC=C(C=C1)C(O)CCCN1CCC(CC1)C(O)(C1=CC=CC=C1)C1=CC=CC=C1
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 251.6655081 predictedDarkChem Lite v0.1.0 [M-H]- 208.83687 predictedDeepCCS 1.0 (2019) [M-H]- 251.6655081 predictedDarkChem Lite v0.1.0 [M-H]- 208.83687 predictedDeepCCS 1.0 (2019) [M+H]+ 251.1017081 predictedDarkChem Lite v0.1.0 [M+H]+ 211.23244 predictedDeepCCS 1.0 (2019) [M+H]+ 251.1017081 predictedDarkChem Lite v0.1.0 [M+H]+ 211.23244 predictedDeepCCS 1.0 (2019) [M+Na]+ 252.2669081 predictedDarkChem Lite v0.1.0 [M+Na]+ 217.14494 predictedDeepCCS 1.0 (2019) [M+Na]+ 252.2669081 predictedDarkChem Lite v0.1.0 [M+Na]+ 217.14494 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0005030
- KEGG Compound
- C06999
- ChemSpider
- 3231
- BindingDB
- 22874
- ChEBI
- 5050
- ChEMBL
- CHEMBL914
- PharmGKB
- PA449621
- Wikipedia
- Fexofenadine
- Predicted Properties
Property Value Source Water Solubility 0.00266 mg/mL ALOGPS logP 5.02 ALOGPS logP 2.94 Chemaxon logS -5.3 ALOGPS pKa (Strongest Acidic) 4.04 Chemaxon pKa (Strongest Basic) 9.01 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 81 Å2 Chemaxon Rotatable Bond Count 10 Chemaxon Refractivity 147.98 m3·mol-1 Chemaxon Polarizability 57.42 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon