This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- Hippuric acid
- DrugBank Accession Number
- DB16842
- Background
Not Available
- Type
- Small Molecule
- Groups
- Investigational
- Structure
Structure for Hippuric acid (DB16842)
- Weight
- Average: 179.1727
Monoisotopic: 179.058243159 - Chemical Formula
- C9H9NO3
- Synonyms
- Acido ippurico
- Benzamidoacetic acid
- Benzoylaminoacetic acid
- N-Benzoylglycine
- External IDs
- NSC-9982
Pharmacology
- Indication
Not Available
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Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
- Not Available
- Absorption
Not Available
- Volume of distribution
Not Available
- Protein binding
Not Available
- Metabolism
- Not Available
- Route of elimination
Not Available
- Half-life
Not Available
- Clearance
Not Available
- Adverse Effects
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as hippuric acids. These are compounds containing hippuric acid, which consists of a of a benzoyl group linked to the N-terminal of a glycine.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Benzoic acids and derivatives
- Direct Parent
- Hippuric acids
- Alternative Parents
- N-acyl-alpha amino acids / Benzoyl derivatives / Secondary carboxylic acid amides / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- Alpha-amino acid or derivatives / Aromatic homomonocyclic compound / Benzoyl / Carbonyl group / Carboxamide group / Carboxylic acid / Carboxylic acid derivative / Hippuric acid / Hydrocarbon derivative / Monocarboxylic acid or derivatives
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- N-acylglycine (CHEBI:18089)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- TE0865N2ET
- CAS number
- 495-69-2
- InChI Key
- QIAFMBKCNZACKA-UHFFFAOYSA-N
- InChI
- InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)
- IUPAC Name
- 2-(phenylformamido)acetic acid
- SMILES
- OC(=O)CNC(=O)C1=CC=CC=C1
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0000714
- KEGG Compound
- C01586
- ChemSpider
- 451
- BindingDB
- 50009999
- 1923619
- ChEBI
- 18089
- ChEMBL
- CHEMBL461
- ZINC
- ZINC000006344064
- PDBe Ligand
- GZB
- Wikipedia
- Hippuric_acid
- PDB Entries
- 5ojo / 6fky / 6fkz / 6flg
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Not Available
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 1.18 mg/mL ALOGPS logP 0.23 ALOGPS logP 0.53 Chemaxon logS -2.2 ALOGPS pKa (Strongest Acidic) 3.59 Chemaxon pKa (Strongest Basic) -1.3 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 66.4 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 46.12 m3·mol-1 Chemaxon Polarizability 17.55 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 - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 141.4546551 predictedDarkChem Lite v0.1.0 [M-H]- 141.6015551 predictedDarkChem Lite v0.1.0 [M-H]- 141.7066551 predictedDarkChem Lite v0.1.0 [M-H]- 133.31396 predictedDeepCCS 1.0 (2019) [M-H]- 141.4546551 predictedDarkChem Lite v0.1.0 [M-H]- 141.6015551 predictedDarkChem Lite v0.1.0 [M-H]- 141.7066551 predictedDarkChem Lite v0.1.0 [M-H]- 133.31396 predictedDeepCCS 1.0 (2019) [M+H]+ 142.0907551 predictedDarkChem Lite v0.1.0 [M+H]+ 139.9377485 predictedDarkChem Standard v0.1.0 [M+H]+ 142.4117551 predictedDarkChem Lite v0.1.0 [M+H]+ 135.77896 predictedDeepCCS 1.0 (2019) [M+H]+ 142.0907551 predictedDarkChem Lite v0.1.0 [M+H]+ 139.9377485 predictedDarkChem Standard v0.1.0 [M+H]+ 142.4117551 predictedDarkChem Lite v0.1.0 [M+H]+ 135.77896 predictedDeepCCS 1.0 (2019) [M+Na]+ 141.2846551 predictedDarkChem Lite v0.1.0 [M+Na]+ 141.3169551 predictedDarkChem Lite v0.1.0 [M+Na]+ 141.5438551 predictedDarkChem Lite v0.1.0 [M+Na]+ 143.72778 predictedDeepCCS 1.0 (2019) [M+Na]+ 141.2846551 predictedDarkChem Lite v0.1.0 [M+Na]+ 141.3169551 predictedDarkChem Lite v0.1.0 [M+Na]+ 141.5438551 predictedDarkChem Lite v0.1.0 [M+Na]+ 143.72778 predictedDeepCCS 1.0 (2019)
Drug created at July 18, 2022 20:34 / Updated at December 01, 2022 11:31