Identification
- Generic Name
- 4-Hydroxyphenylglycine
- DrugBank Accession Number
- DB02601
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 4-Hydroxyphenylglycine (DB02601)
- Weight
- Average: 167.164
Monoisotopic: 167.058243154 - Chemical Formula
- C8H9NO3
- Synonyms
- (+/-)-alpha-amino-4-hydroxybenzeneacetic acid
- (RS)-2-(4-hydroxyphenyl)glycine
- dl-p-hydroxyphenylglycine
- p-hydroxyphenylglycine
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
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 alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Alpha amino acids
- Alternative Parents
- Aralkylamines / 1-hydroxy-2-unsubstituted benzenoids / Benzene and substituted derivatives / Amino acids / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organic oxides / Monoalkylamines / Hydrocarbon derivatives show 1 more
- Substituents
- 1-hydroxy-2-unsubstituted benzenoid / Alpha-amino acid / Amine / Amino acid / Aralkylamine / Aromatic homomonocyclic compound / Benzenoid / Carbonyl group / Carboxylic acid / Hydrocarbon derivative show 11 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- hydroxy-amino acid (CHEBI:50418) / a small molecule (P-HYDROXY-D-PHENYLGLYCINE)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 7UYG7X0F53
- CAS number
- 37784-25-1
- InChI Key
- LJCWONGJFPCTTL-UHFFFAOYSA-N
- InChI
- InChI=1S/C8H9NO3/c9-7(8(11)12)5-1-3-6(10)4-2-5/h1-4,7,10H,9H2,(H,11,12)
- IUPAC Name
- 2-amino-2-(4-hydroxyphenyl)acetic acid
- SMILES
- NC(C(O)=O)C1=CC=C(O)C=C1
References
- Synthesis Reference
Michael J. Elton, Arthur Jackson, John W. Harrison, "Process for preparing racemic 4-hydroxyphenylglycine." U.S. Patent US4205185, issued September, 1961.
US4205185- General References
- Not Available
- External Links
- PubChem Compound
- 92143
- PubChem Substance
- 46507906
- ChemSpider
- 83189
- ChEBI
- 50418
- ChEMBL
- CHEMBL130865
- Wikipedia
- 4-Hydroxyphenylglycine
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 7.44 mg/mL ALOGPS logP -2.4 ALOGPS logP -1.8 Chemaxon logS -1.4 ALOGPS pKa (Strongest Acidic) 1.74 Chemaxon pKa (Strongest Basic) 8.57 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 83.55 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 42.34 m3·mol-1 Chemaxon Polarizability 16.18 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-00di-7900000000-b5749f79598d6ae4f70b Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00dl-4900000000-5fe63a988f8359847926 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00xr-0900000000-a603d52bbe681e57f95e Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00ec-8900000000-b4ceeaceb7b008d88d93 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0fdo-4900000000-ebd9e72b45d70701c58a Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-006x-7900000000-f0bbd0187d7efa8464d9 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0uxr-8900000000-47e4929957d41b6e6ade Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 130.47578 predictedDeepCCS 1.0 (2019) [M+H]+ 133.3307 predictedDeepCCS 1.0 (2019) [M+Na]+ 141.82066 predictedDeepCCS 1.0 (2019)
Drug created at June 13, 2005 13:24 / Updated at August 01, 2020 13:44