D-4-hydroxyphenylglycine
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Identification
- Generic Name
- D-4-hydroxyphenylglycine
- DrugBank Accession Number
- DB04308
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 167.162
Monoisotopic: 167.058243159 - Chemical Formula
- C8H9NO3
- Synonyms
- (R)-(4-hydroxyphenyl)glycine
- (R)-2-(4-hydroxyphenyl)glycine
- (R)-alpha-Amino-4-hydroxybenzeneacetic acid
- (R)-ethyl 2-amino-2-(4-hydroxyphenyl)acetate
- 4-hydroxy-d-phenylglycine
- D-(-)-2-(p-hydroxyphenyl)glycine
- D-(-)-4-hydroxyphenylglycine
- D-(-)-amino(4-hydroxyphenyl)acetic acid
- D-(-)-p-hydroxyphenylglycine
- D-2-amino-2-(p-hydroxyphenyl)acetic acid
- D-4-hydroxyphenylglycine
- D-N-(4-Hydroxyphenyl)glycine
- D-p-hydroxyphenylglycine
- P-hydroxy-(R)-phenylglycine
- P-hydroxy-d-phenylglycine
Pharmacology
- Indication
Not Available
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- 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 d-alpha-amino acids. These are alpha amino acids which have the D-configuration of the alpha-carbon atom.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- D-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 / Amine / Amino acid / Aralkylamine / Aromatic homomonocyclic compound / Benzenoid / Carbonyl group / Carboxylic acid / D-alpha-amino acid / Hydrocarbon derivative show 11 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- 4-hydroxyphenylglycine (CHEBI:15695)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- PCM9OIX717
- CAS number
- 22818-40-2
- InChI Key
- LJCWONGJFPCTTL-SSDOTTSWSA-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)/t7-/m1/s1
- IUPAC Name
- (2R)-2-amino-2-(4-hydroxyphenyl)acetic acid
- SMILES
- [H][C@](N)(C(O)=O)C1=CC=C(O)C=C1
References
- General References
- Not Available
- External Links
- PDB Entries
- 1aa5 / 1c0q / 1c0r / 1dsr / 1fvm / 1gac / 1ghg / 1go6 / 1hh3 / 1hha … show 35 more
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 16.1 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
Property Value Probability Human Intestinal Absorption + 0.9759 Blood Brain Barrier - 0.9069 Caco-2 permeable - 0.5867 P-glycoprotein substrate Non-substrate 0.7585 P-glycoprotein inhibitor I Non-inhibitor 0.9946 P-glycoprotein inhibitor II Non-inhibitor 0.9973 Renal organic cation transporter Non-inhibitor 0.9329 CYP450 2C9 substrate Non-substrate 0.8402 CYP450 2D6 substrate Non-substrate 0.821 CYP450 3A4 substrate Non-substrate 0.788 CYP450 1A2 substrate Non-inhibitor 0.9129 CYP450 2C9 inhibitor Non-inhibitor 0.9803 CYP450 2D6 inhibitor Non-inhibitor 0.9865 CYP450 2C19 inhibitor Non-inhibitor 0.9025 CYP450 3A4 inhibitor Non-inhibitor 0.8779 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9817 Ames test Non AMES toxic 0.962 Carcinogenicity Non-carcinogens 0.8824 Biodegradation Ready biodegradable 0.7168 Rat acute toxicity 1.9917 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9782 hERG inhibition (predictor II) Non-inhibitor 0.975
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, Positive (Annotated) Predicted LC-MS/MS splash10-0uxr-8900000000-47e4929957d41b6e6ade Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-006x-7900000000-f0bbd0187d7efa8464d9 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]- 139.53786 predictedDeepCCS 1.0 (2019) [M+H]+ 141.88359 predictedDeepCCS 1.0 (2019) [M+Na]+ 147.79611 predictedDeepCCS 1.0 (2019)
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52