Dibenzofuran-4,6-Dicarboxylic Acid
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Identification
- Generic Name
- Dibenzofuran-4,6-Dicarboxylic Acid
- DrugBank Accession Number
- DB03682
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 256.2103
Monoisotopic: 256.037173366 - Chemical Formula
- C14H8O5
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- 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
- Adverse Effects
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- 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
- Aromatic heteropolycyclic compound / Benzenoid / Carboxylic acid / Carboxylic acid derivative / Dibenzofuran / Dicarboxylic acid or derivatives / Furan / Heteroaromatic compound / Hydrocarbon derivative / Organic oxide
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- dicarboxylic acid, dibenzofurans (CHEBI:41858)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- RYR5HY07OV
- CAS number
- Not Available
- 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[7.4.0.0^{2,7}]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
References
- General References
- Not Available
- External Links
- PDB Entries
- 1dvu
Clinical Trials
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
Property Value Source Water Solubility 0.0727 mg/mL ALOGPS logP 2.38 ALOGPS logP 2.47 Chemaxon logS -3.6 ALOGPS pKa (Strongest Acidic) 3.99 Chemaxon pKa (Strongest Basic) -3.1 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 87.74 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 65.74 m3·mol-1 Chemaxon Polarizability 24.79 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - 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 inhibitor Non-inhibitor 0.8898 CYP450 2D6 inhibitor Non-inhibitor 0.9601 CYP450 2C19 inhibitor Non-inhibitor 0.9176 CYP450 3A4 inhibitor 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
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0a4r-3390000000-004d52c48c79d075cdf4 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-052r-0090000000-4c30a2cd6949f0438185 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-0920000000-c127d4a9b92175ff730c Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-052r-0090000000-11859feb72354d06db07 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-0920000000-cde284163f3274d8d824 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-0910000000-05b5c72f8caf77a62359 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-0900000000-1ec038bde27b37ed372e Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 152.00291 predictedDeepCCS 1.0 (2019) [M+H]+ 154.39848 predictedDeepCCS 1.0 (2019) [M+Na]+ 160.31102 predictedDeepCCS 1.0 (2019)
Carriers
1. DetailsTransthyretin
- Kind
- Protein
- Organism
- Humans
- 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
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- 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. [Article]
- 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. [Article]
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52