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Identification
Name2,3-Dihydroxy-Benzoic Acid
Accession NumberDB01672  (EXPT01121)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS number303-38-8
WeightAverage: 154.1201
Monoisotopic: 154.02660868
Chemical FormulaC7H6O4
InChI KeyInChIKey=GLDQAMYCGOIJDV-UHFFFAOYSA-N
InChI
InChI=1S/C7H6O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H,(H,10,11)
IUPAC Name
2,3-dihydroxybenzoic acid
SMILES
OC(=O)C1=CC=CC(O)=C1O
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassBenzenoids
ClassBenzene and Substituted Derivatives
SubclassBenzoic Acid and Derivatives
Direct parentHydroxybenzoic Acid Derivatives
Alternative parentsSalicylic Acids; Benzoic Acids; Catechols; Benzoyl Derivatives; Polyols; Polyamines; Carboxylic Acids; Enols; Enolates
Substituentsbenzoyl; 1,2-diphenol; phenol derivative; polyol; enol; polyamine; carboxylic acid; carboxylic acid derivative; enolate
Classification descriptionThis compound belongs to the hydroxybenzoic acid derivatives. These are compounds containing an hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxylic acid.
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
Property Value Probability
Human Intestinal Absorption + 0.8051
Blood Brain Barrier - 0.6225
Caco-2 permeable - 0.5611
P-glycoprotein substrate Non-substrate 0.6639
P-glycoprotein inhibitor I Non-inhibitor 0.9825
P-glycoprotein inhibitor II Non-inhibitor 0.994
Renal organic cation transporter Non-inhibitor 0.9415
CYP450 2C9 substrate Non-substrate 0.8198
CYP450 2D6 substrate Non-substrate 0.9193
CYP450 3A4 substrate Non-substrate 0.7265
CYP450 1A2 substrate Non-inhibitor 0.9274
CYP450 2C9 substrate Non-inhibitor 0.9363
CYP450 2D6 substrate Non-inhibitor 0.9693
CYP450 2C19 substrate Non-inhibitor 0.9782
CYP450 3A4 substrate Non-inhibitor 0.8427
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9318
Ames test Non AMES toxic 0.9146
Carcinogenicity Non-carcinogens 0.9177
Biodegradation Ready biodegradable 0.8936
Rat acute toxicity 1.8670 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9821
hERG inhibition (predictor II) Non-inhibitor 0.9599
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental Properties
PropertyValueSource
melting point204 °CPhysProp
logP1.20HANSCH,C ET AL. (1995)
pKa2.91 (at 25 °C)SERJEANT,EP & DEMPSEY,B (1979)
Predicted Properties
PropertyValueSource
water solubility6.88e+00 g/lALOGPS
logP1.42ALOGPS
logP1.67ChemAxon
logS-1.4ALOGPS
pKa (strongest acidic)2.56ChemAxon
pKa (strongest basic)-6.3ChemAxon
physiological charge-1ChemAxon
hydrogen acceptor count4ChemAxon
hydrogen donor count3ChemAxon
polar surface area77.76ChemAxon
rotatable bond count1ChemAxon
refractivity37.28ChemAxon
polarizability13.7ChemAxon
number of rings1ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterNoChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleNoChemAxon
Spectra
Spectra
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
KEGG CompoundC00196
PubChem Compound19
PubChem Substance46504857
ChemSpider18
ChEBI18026
ChEMBL
HETDBH
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

1. 2,3-dihydroxybenzoate-AMP ligase

Kind: protein

Organism: Bacillus subtilis (strain 168)

Pharmacological action: unknown

Components

Name UniProt ID Details
2,3-dihydroxybenzoate-AMP ligase P40871 Details

References:

  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. Pubmed
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. Pubmed

2. Neutrophil gelatinase-associated lipocalin

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Neutrophil gelatinase-associated lipocalin P80188 Details

References:

  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. Pubmed
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. Pubmed

Comments
Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:15