Identification
- Generic Name
- (2S)-hydroxy(4-hydroxyphenyl)ethanoic acid
- DrugBank Accession Number
- DB07896
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for (2S)-hydroxy(4-hydroxyphenyl)ethanoic acid (DB07896)
- Weight
- Average: 168.1467
Monoisotopic: 168.042258744 - Chemical Formula
- C8H8O4
- Synonyms
- Not Available
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
Target Actions Organism U4-hydroxymandelate synthase Not Available Amycolatopsis orientalis - 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
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as 1-hydroxy-2-unsubstituted benzenoids. These are phenols that a unsubstituted at the 2-position.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Phenols
- Sub Class
- 1-hydroxy-2-unsubstituted benzenoids
- Direct Parent
- 1-hydroxy-2-unsubstituted benzenoids
- Alternative Parents
- Benzene and substituted derivatives / Alpha hydroxy acids and derivatives / Secondary alcohols / Monocarboxylic acids and derivatives / Carboxylic acids / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds / Aromatic alcohols
- Substituents
- 1-hydroxy-2-unsubstituted benzenoid / Alcohol / Alpha-hydroxy acid / Aromatic alcohol / Aromatic homomonocyclic compound / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Hydrocarbon derivative / Hydroxy acid
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- 4-hydroxymandelic acid (CHEBI:32802)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- G3FLY66R5P
- CAS number
- Not Available
- InChI Key
- YHXHKYRQLYQUIH-ZETCQYMHSA-N
- InChI
- InChI=1S/C8H8O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)/t7-/m0/s1
- IUPAC Name
- (2S)-2-hydroxy-2-(4-hydroxyphenyl)acetic acid
- SMILES
- [H][C@@](O)(C(O)=O)C1=CC=C(O)C=C1
References
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 7.69 mg/mL ALOGPS logP 0.86 ALOGPS logP 0.59 Chemaxon logS -1.3 ALOGPS pKa (Strongest Acidic) 3.3 Chemaxon pKa (Strongest Basic) -4.1 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 77.76 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 40.68 m3·mol-1 Chemaxon Polarizability 15.63 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
Property Value Probability Human Intestinal Absorption + 0.8899 Blood Brain Barrier - 0.6649 Caco-2 permeable + 0.5275 P-glycoprotein substrate Non-substrate 0.6808 P-glycoprotein inhibitor I Non-inhibitor 0.989 P-glycoprotein inhibitor II Non-inhibitor 0.9932 Renal organic cation transporter Non-inhibitor 0.9352 CYP450 2C9 substrate Non-substrate 0.8336 CYP450 2D6 substrate Non-substrate 0.9265 CYP450 3A4 substrate Non-substrate 0.7232 CYP450 1A2 substrate Non-inhibitor 0.9564 CYP450 2C9 inhibitor Non-inhibitor 0.9672 CYP450 2D6 inhibitor Non-inhibitor 0.9762 CYP450 2C19 inhibitor Non-inhibitor 0.9837 CYP450 3A4 inhibitor Non-inhibitor 0.9263 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9742 Ames test Non AMES toxic 0.946 Carcinogenicity Non-carcinogens 0.893 Biodegradation Ready biodegradable 0.8998 Rat acute toxicity 1.3212 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9814 hERG inhibition (predictor II) Non-inhibitor 0.9657
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 138.7728895 predictedDarkChem Lite v0.1.0 [M-H]- 137.03865 predictedDeepCCS 1.0 (2019) [M+H]+ 142.6273895 predictedDarkChem Lite v0.1.0 [M+H]+ 139.3936 predictedDeepCCS 1.0 (2019) [M+Na]+ 139.4916895 predictedDarkChem Lite v0.1.0 [M+Na]+ 145.30614 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Amycolatopsis orientalis
- Pharmacological action
- Unknown
- General Function
- Iron ion binding
- Specific Function
- Required to synthesize hydroxyphenylglycine, a recurring skeletal component of nonproteinogenic macrocyclic peptide antibiotics such as vancomycin. Catalyzes the conversion of p-hydroxyphenylpyruva...
- Gene Name
- Not Available
- Uniprot ID
- O52791
- Uniprot Name
- 4-hydroxymandelate synthase
- Molecular Weight
- 38338.19 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created at September 15, 2010 21:26 / Updated at June 12, 2020 16:52