Identification
- Generic Name
- m-Hydroxyhippuric acid
- DrugBank Accession Number
- DB07069
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for m-Hydroxyhippuric acid (DB07069)
- Weight
- Average: 195.1721
Monoisotopic: 195.053157781 - Chemical Formula
- C9H9NO4
- Synonyms
- 2-[(3-hydroxyphenyl)formamido]acetic acid
- 3-hydroxyhippuric acid
- N-m-Hydroxylbenzoylglycine
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
Target Actions Organism UKynureninase Not Available Humans - 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.
Drug Interaction Integrate drug-drug
interactions in your softwareSulpiride The risk or severity of adverse effects can be increased when m-Hydroxyhippuric acid is combined with Sulpiride. - 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 / 1-hydroxy-4-unsubstituted benzenoids / 1-hydroxy-2-unsubstituted benzenoids / Secondary carboxylic acid amides / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organonitrogen compounds / Organic oxides show 2 more
- Substituents
- 1-hydroxy-2-unsubstituted benzenoid / 1-hydroxy-4-unsubstituted benzenoid / Alpha-amino acid or derivatives / Aromatic homomonocyclic compound / Benzoyl / Carbonyl group / Carboxamide group / Carboxylic acid / Carboxylic acid derivative / Hippuric acid show 12 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- phenols, N-acylglycine (CHEBI:70824)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 17HCX0HNRT
- CAS number
- 1637-75-8
- InChI Key
- XDOFWFNMYJRHEW-UHFFFAOYSA-N
- InChI
- InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)
- IUPAC Name
- 2-[(3-hydroxyphenyl)formamido]acetic acid
- SMILES
- OC(=O)CNC(=O)C1=CC(O)=CC=C1
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0006116
- PubChem Compound
- 450268
- PubChem Substance
- 99443540
- ChemSpider
- 396603
- BindingDB
- 50265459
- ChEBI
- 70824
- ChEMBL
- CHEMBL447627
- ZINC
- ZINC000006534965
- PDBe Ligand
- 3XH
- PDB Entries
- 3e9k / 5rtb
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 2.91 mg/mL ALOGPS logP 0.52 ALOGPS logP 0.22 Chemaxon logS -1.8 ALOGPS pKa (Strongest Acidic) 3.25 Chemaxon pKa (Strongest Basic) -1.4 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 86.63 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 48.1 m3·mol-1 Chemaxon Polarizability 18.51 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 + 0.8605 Blood Brain Barrier + 0.6637 Caco-2 permeable - 0.8122 P-glycoprotein substrate Non-substrate 0.682 P-glycoprotein inhibitor I Non-inhibitor 0.9805 P-glycoprotein inhibitor II Non-inhibitor 0.9776 Renal organic cation transporter Non-inhibitor 0.944 CYP450 2C9 substrate Non-substrate 0.8171 CYP450 2D6 substrate Non-substrate 0.8128 CYP450 3A4 substrate Non-substrate 0.6807 CYP450 1A2 substrate Non-inhibitor 0.9269 CYP450 2C9 inhibitor Non-inhibitor 0.9552 CYP450 2D6 inhibitor Non-inhibitor 0.9492 CYP450 2C19 inhibitor Non-inhibitor 0.9253 CYP450 3A4 inhibitor Non-inhibitor 0.9723 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9885 Ames test Non AMES toxic 0.9369 Carcinogenicity Non-carcinogens 0.9196 Biodegradation Ready biodegradable 0.9073 Rat acute toxicity 1.8791 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9769 hERG inhibition (predictor II) Non-inhibitor 0.9613
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-00di-1900000000-49e4d27497eeeff45809 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-5900000000-d4dad73da48a2062ccd7 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-5900000000-70b0d3547ec1bca37e2c Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-5900000000-156e392caa83abfdb09d Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-006x-9300000000-77eea5ad719a56e1ea44 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-056r-9400000000-16134c8b4b1f965463b0 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-002f-9000000000-904f4185a93f21739603 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]- 146.822629 predictedDarkChem Lite v0.1.0 [M-H]- 146.717429 predictedDarkChem Lite v0.1.0 [M-H]- 146.950229 predictedDarkChem Lite v0.1.0 [M-H]- 135.50148 predictedDeepCCS 1.0 (2019) [M+H]+ 146.467429 predictedDarkChem Lite v0.1.0 [M+H]+ 146.339629 predictedDarkChem Lite v0.1.0 [M+H]+ 146.457529 predictedDarkChem Lite v0.1.0 [M+H]+ 138.08684 predictedDeepCCS 1.0 (2019) [M+Na]+ 146.372029 predictedDarkChem Lite v0.1.0 [M+Na]+ 146.271729 predictedDarkChem Lite v0.1.0 [M+Na]+ 146.287129 predictedDarkChem Lite v0.1.0 [M+Na]+ 146.15102 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Pyridoxal phosphate binding
- Specific Function
- Catalyzes the cleavage of L-kynurenine (L-Kyn) and L-3-hydroxykynurenine (L-3OHKyn) into anthranilic acid (AA) and 3-hydroxyanthranilic acid (3-OHAA), respectively. Has a preference for the L-3-hyd...
- Gene Name
- KYNU
- Uniprot ID
- Q16719
- Uniprot Name
- Kynureninase
- Molecular Weight
- 52351.14 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 21:18 / Updated at June 12, 2020 16:52