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Identification
NameDibenzofuran-4,6-Dicarboxylic Acid
Accession NumberDB03682  (EXPT01120)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 256.2103
Monoisotopic: 256.037173366
Chemical FormulaC14H8O5
InChI KeyInChIKey=HBBGSNOHAGNQRQ-UHFFFAOYSA-N
InChI
InChI=1S/C14H8O5/c15-13(16)9-5-1-3-7-8-4-2-6-10(14(17)18)12(8)19-11(7)9/h1-6H,(H,15,16)(H,17,18)
IUPAC Name
8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaene-6,10-dicarboxylic acid
SMILES
OC(=O)C1=CC=CC2=C1OC1=C2C=CC=C1C(O)=O
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassHeterocyclic Compounds
ClassBenzofurans
SubclassDibenzofurans
Direct parentDibenzofurans
Alternative parentsBenzoic Acids; Benzoyl Derivatives; Dicarboxylic Acids and Derivatives; Furans; Polyols; Carboxylic Acids; Polyamines; Enolates
Substituentsbenzoic acid; benzoic acid or derivative; benzoyl; benzene; dicarboxylic acid derivative; furan; polyol; carboxylic acid derivative; carboxylic acid; polyamine; enolate
Classification descriptionThis compound belongs to the dibenzofurans. These are compounds containing a dibenzofuran moiety, which consists of two benzene connected by a furan ring.
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 + 0.978
Blood Brain Barrier + 0.9438
Caco-2 permeable - 0.553
P-glycoprotein substrate Non-substrate 0.6325
P-glycoprotein inhibitor I Non-inhibitor 0.9395
P-glycoprotein inhibitor II Non-inhibitor 0.774
Renal organic cation transporter Non-inhibitor 0.874
CYP450 2C9 substrate Non-substrate 0.8011
CYP450 2D6 substrate Non-substrate 0.9129
CYP450 3A4 substrate Non-substrate 0.7708
CYP450 1A2 substrate Inhibitor 0.5108
CYP450 2C9 substrate Non-inhibitor 0.8898
CYP450 2D6 substrate Non-inhibitor 0.9601
CYP450 2C19 substrate Non-inhibitor 0.9176
CYP450 3A4 substrate Non-inhibitor 0.9162
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8634
Ames test Non AMES toxic 0.8519
Carcinogenicity Non-carcinogens 0.854
Biodegradation Not ready biodegradable 0.6607
Rat acute toxicity 2.7025 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9665
hERG inhibition (predictor II) Non-inhibitor 0.9439
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility7.27e-02 g/lALOGPS
logP2.38ALOGPS
logP2.47ChemAxon
logS-3.5ALOGPS
pKa (strongest acidic)2.87ChemAxon
pKa (strongest basic)-4.5ChemAxon
physiological charge-2ChemAxon
hydrogen acceptor count4ChemAxon
hydrogen donor count2ChemAxon
polar surface area87.74ChemAxon
rotatable bond count2ChemAxon
refractivity65.74ChemAxon
polarizability24.79ChemAxon
number of rings3ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterYesChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound3022
PubChem Substance46504699
ChemSpider2914
HETDBF
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

1. Transthyretin

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Transthyretin P02766 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
  3. 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

Comments
Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:22