Dibenzofuran-4,6-Dicarboxylic Acid

Identification

Name
Dibenzofuran-4,6-Dicarboxylic Acid
Accession Number
DB03682  (EXPT01120)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
UNII
Not Available
CAS number
Not Available
Weight
Average: 256.2103
Monoisotopic: 256.037173366
Chemical Formula
C14H8O5
InChI Key
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[7.4.0.0²,⁷]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

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
Not Available
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
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
3022
PubChem Substance
46504699
ChemSpider
2914
HET
DBF
PDB Entries
1dvu

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 Solubility0.0727 mg/mLALOGPS
logP2.38ALOGPS
logP2.47ChemAxon
logS-3.6ALOGPS
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 RuleNoChemAxon
MDDR-like RuleNoChemAxon
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)

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 dibenzofurans. These are compounds containing a dibenzofuran moiety, which consists of two benzene rings fused to a central furan ring.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Benzofurans
Sub Class
Dibenzofurans
Direct Parent
Dibenzofurans
Alternative Parents
Dicarboxylic acids and derivatives / Benzenoids / Heteroaromatic compounds / Furans / Oxacyclic compounds / Carboxylic acids / Organooxygen compounds / Organic oxides / Hydrocarbon derivatives
Substituents
Dibenzofuran / Benzenoid / Dicarboxylic acid or derivatives / Heteroaromatic compound / Furan / Oxacycle / Carboxylic acid / Carboxylic acid derivative / Organic oxygen compound / Organic oxide
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
dicarboxylic acid, dibenzofurans (CHEBI:41858)

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
Uniprot Name
Transthyretin
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]

Drug created on June 13, 2005 07:24 / Updated on December 01, 2017 15:17