3-Hydroxyhippuric acid

Identification

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Name
3-Hydroxyhippuric acid
Accession Number
DB07069
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
UNII
17HCX0HNRT
CAS number
Not Available
Weight
Average: 195.1721
Monoisotopic: 195.053157781
Chemical Formula
C9H9NO4
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

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UKynureninaseNot AvailableHumans
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
DrugInteraction
SulpirideThe risk or severity of adverse effects can be increased when 3-Hydroxyhippuric acid is combined with Sulpiride.
Additional Data Available
  • Extended Description
    Extended Description

    Extended description of the mechanism of action and particular properties of each drug interaction.

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  • Severity
    Severity

    A severity rating for each drug interaction, from minor to major.

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  • Evidence Level
    Evidence Level

    A rating for the strength of the evidence supporting each drug interaction.

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  • Action
    Action

    An effect category for each drug interaction. Know how this interaction affects the subject drug.

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Food Interactions
Not Available

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
HET
3XH
PDB Entries
3e9k

Clinical Trials

Clinical Trials
Not Available

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
PropertyValueSource
Water Solubility2.91 mg/mLALOGPS
logP0.52ALOGPS
logP0.22ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)3.25ChemAxon
pKa (Strongest Basic)-1.4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area86.63 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity48.1 m3·mol-1ChemAxon
Polarizability18.51 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.8605
Blood Brain Barrier+0.6637
Caco-2 permeable-0.8122
P-glycoprotein substrateNon-substrate0.682
P-glycoprotein inhibitor INon-inhibitor0.9805
P-glycoprotein inhibitor IINon-inhibitor0.9776
Renal organic cation transporterNon-inhibitor0.944
CYP450 2C9 substrateNon-substrate0.8171
CYP450 2D6 substrateNon-substrate0.8128
CYP450 3A4 substrateNon-substrate0.6807
CYP450 1A2 substrateNon-inhibitor0.9269
CYP450 2C9 inhibitorNon-inhibitor0.9552
CYP450 2D6 inhibitorNon-inhibitor0.9492
CYP450 2C19 inhibitorNon-inhibitor0.9253
CYP450 3A4 inhibitorNon-inhibitor0.9723
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9885
Ames testNon AMES toxic0.9369
CarcinogenicityNon-carcinogens0.9196
BiodegradationReady biodegradable0.9073
Rat acute toxicity1.8791 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9769
hERG inhibition (predictor II)Non-inhibitor0.9613
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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
Hippuric acid / N-acyl-alpha amino acid or derivatives / N-acyl-alpha-amino acid / Alpha-amino acid or derivatives / Benzoyl / 1-hydroxy-4-unsubstituted benzenoid / 1-hydroxy-2-unsubstituted benzenoid / Phenol / Carboxamide group / Secondary carboxylic acid amide
show 12 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
phenols, N-acylglycine (CHEBI:70824)

Targets

Details
1. Kynureninase
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
  1. 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. [PubMed:10592235]

Drug created on September 15, 2010 15:18 / Updated on June 04, 2019 06:33