Sodium phenylbutyrateProduct ingredient for Phenylbutyric acid
- Name
- Sodium phenylbutyrate
- Drug Entry
- Phenylbutyric acid
Phenylbutyric acid is a fatty acid and a derivative of butyric acid naturally produced by colonic bacteria fermentation. It demonstrates a number of cellular and biological effects, such as relieving inflammation and acting as a chemical chaperone.1 It is used to treat genetic metabolic syndromes, neuropathies, and urea cycle disorders.2,3
- Accession Number
- DBSALT002404
- Structure
Structure for Sodium phenylbutyrate (DBSALT002404)
- Synonyms
- 4PBA / Benzenebutanoic acid, sodium salt / Fenilbutirato de sodio / Sodium 4-phenylbutyrate
- UNII
- NT6K61736T
- CAS Number
- 1716-12-7
- Weight
- Average: 186.186
Monoisotopic: 186.06567387 - Chemical Formula
- C10H11NaO2
- InChI Key
- VPZRWNZGLKXFOE-UHFFFAOYSA-M
- InChI
- InChI=1S/C10H12O2.Na/c11-10(12)8-4-7-9-5-2-1-3-6-9;/h1-3,5-6H,4,7-8H2,(H,11,12);/q;+1/p-1
- IUPAC Name
- sodium 4-phenylbutanoate
- SMILES
- [Na+].[O-]C(=O)CCCC1=CC=CC=C1
- External Links
- KEGG Drug
- D05868
- ChemSpider
- 5068
- ChEBI
- 75316
- ChEMBL
- CHEMBL1746
- PharmGKB
- PA166114316
- Wikipedia
- Sodium_phenylbutyrate
- Predicted Properties
Property Value Source Water Solubility 0.173 mg/mL ALOGPS logP 2.38 ALOGPS logP 2.5 Chemaxon logS -3 ALOGPS pKa (Strongest Acidic) 4.81 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 40.13 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 57.4 m3·mol-1 Chemaxon Polarizability 17.53 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon