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Identification
Name2-(3,6-DIHYDROXYPHENYL)ACETIC ACID
Accession NumberDB08327
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 168.1467
Monoisotopic: 168.042258744
Chemical FormulaC8H8O4
InChI KeyIGMNYECMUMZDDF-UHFFFAOYSA-N
InChI
InChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)
IUPAC Name
2-(2,5-dihydroxyphenyl)acetic acid
SMILES
OC(=O)CC1=CC(O)=CC=C1O
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassBenzenoids
ClassBenzene and Substituted Derivatives
SubclassPhenylacetic Acid Derivatives
Direct parentPhenylacetic Acid Derivatives
Alternative parentsHydroquinones; Polyols; Polyamines; Enols; Enolates; Carboxylic Acids
Substituentshydroquinone; phenol derivative; polyol; enolate; polyamine; enol; carboxylic acid; carboxylic acid derivative
Classification descriptionThis compound belongs to the phenylacetic acid derivatives. These are compounds containing a phenylacetic acid moiety, which consists of a phenyl group substituted at the second position by an acetic 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 + 0.9141
Blood Brain Barrier + 0.5997
Caco-2 permeable - 0.6399
P-glycoprotein substrate Non-substrate 0.6367
P-glycoprotein inhibitor I Non-inhibitor 0.9789
P-glycoprotein inhibitor II Non-inhibitor 0.987
Renal organic cation transporter Non-inhibitor 0.9195
CYP450 2C9 substrate Non-substrate 0.7925
CYP450 2D6 substrate Non-substrate 0.8982
CYP450 3A4 substrate Non-substrate 0.6819
CYP450 1A2 substrate Non-inhibitor 0.966
CYP450 2C9 substrate Non-inhibitor 0.9533
CYP450 2D6 substrate Non-inhibitor 0.9609
CYP450 2C19 substrate Non-inhibitor 0.9432
CYP450 3A4 substrate Non-inhibitor 0.9404
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9381
Ames test Non AMES toxic 0.7106
Carcinogenicity Non-carcinogens 0.9224
Biodegradation Ready biodegradable 0.8543
Rat acute toxicity 2.5861 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9534
hERG inhibition (predictor II) Non-inhibitor 0.9597
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility8.10e+00 g/lALOGPS
logP0.81ALOGPS
logP1ChemAxon
logS-1.3ALOGPS
pKa (strongest acidic)3.57ChemAxon
pKa (strongest basic)-5.9ChemAxon
physiological charge-1ChemAxon
hydrogen acceptor count4ChemAxon
hydrogen donor count3ChemAxon
polar surface area77.76ChemAxon
rotatable bond count2ChemAxon
refractivity41.33ChemAxon
polarizability15.6ChemAxon
number of rings1ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterYesChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraGC-MSMS/MSLC-MS1D NMR2D NMR
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound780
PubChem Substance99444798
ChemSpider759
ChEBI44747
ChEMBL
HETOMD
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Penicillin G acylase

Kind: protein

Organism: Escherichia coli

Pharmacological action: unknown

Components

Name UniProt ID Details
Penicillin G acylase P06875 Details

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

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Drug created on September 15, 2010 15:30 / Updated on September 16, 2013 18:09