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Not Available
Identification
NameDibenzofuran-4,6-Dicarboxylic Acid
Accession NumberDB03682  (EXPT01120)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External Identifiers Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
Categories
UNIINot Available
CAS numberNot Available
WeightAverage: 256.2103
Monoisotopic: 256.037173366
Chemical FormulaC14H8O5
InChI KeyHBBGSNOHAGNQRQ-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[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaene-6,10-dicarboxylic acid
SMILES
OC(=O)C1=CC=CC2=C1OC1=C2C=CC=C1C(O)=O
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
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
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
ADMET
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.978
Blood Brain Barrier+0.9438
Caco-2 permeable-0.553
P-glycoprotein substrateNon-substrate0.6325
P-glycoprotein inhibitor INon-inhibitor0.9395
P-glycoprotein inhibitor IINon-inhibitor0.774
Renal organic cation transporterNon-inhibitor0.874
CYP450 2C9 substrateNon-substrate0.8011
CYP450 2D6 substrateNon-substrate0.9129
CYP450 3A4 substrateNon-substrate0.7708
CYP450 1A2 substrateInhibitor0.5108
CYP450 2C9 inhibitorNon-inhibitor0.8898
CYP450 2D6 inhibitorNon-inhibitor0.9601
CYP450 2C19 inhibitorNon-inhibitor0.9176
CYP450 3A4 inhibitorNon-inhibitor0.9162
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8634
Ames testNon AMES toxic0.8519
CarcinogenicityNon-carcinogens0.854
BiodegradationNot ready biodegradable0.6607
Rat acute toxicity2.7025 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9665
hERG inhibition (predictor II)Non-inhibitor0.9439
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0727 mg/mLALOGPS
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 Area87.74 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity65.74 m3·mol-1ChemAxon
Polarizability24.79 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as dibenzofurans. These are compounds containing a dibenzofuran moiety, which consists of two benzene rings fused to a central furan ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzofurans
Sub ClassDibenzofurans
Direct ParentDibenzofurans
Alternative Parents
Substituents
  • Dibenzofuran
  • Benzoyl
  • Benzenoid
  • Dicarboxylic acid or derivatives
  • Heteroaromatic compound
  • Furan
  • Oxacycle
  • Carboxylic acid
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available

Carriers

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Identical protein binding
Specific Function:
Thyroid hormone-binding protein. Probably transports thyroxine from the bloodstream to the brain.
Gene Name:
TTR
Uniprot ID:
P02766
Molecular Weight:
15886.88 Da
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:17139284 ]
  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:17016423 ]
  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:10592235 ]
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Drug created on June 13, 2005 07:24 / Updated on August 17, 2016 12:23