NAV

2',6'-DIFLUOROBIPHENYL-4-CARBOXYLIC ACID

Identification

Generic Name
2',6'-DIFLUOROBIPHENYL-4-CARBOXYLIC ACID
DrugBank Accession Number
DB06935
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 234.1982
Monoisotopic: 234.04923591
Chemical Formula
C13H8F2O2
Synonyms
Not Available
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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
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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
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Biphenyls and derivatives
Direct Parent
Biphenyls and derivatives
Alternative Parents
Benzoic acids / Benzoyl derivatives / Fluorobenzenes / Aryl fluorides / Monocarboxylic acids and derivatives / Carboxylic acids / Organooxygen compounds / Organofluorides / Organic oxides / Hydrocarbon derivatives
Substituents
Aromatic homomonocyclic compound / Aryl fluoride / Aryl halide / Benzoic acid / Benzoic acid or derivatives / Benzoyl / Biphenyl / Carboxylic acid / Carboxylic acid derivative / Fluorobenzene
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
CWWIIKLXUPZDOG-UHFFFAOYSA-N
InChI
InChI=1S/C13H8F2O2/c14-10-2-1-3-11(15)12(10)8-4-6-9(7-5-8)13(16)17/h1-7H,(H,16,17)
IUPAC Name
2',6'-difluoro-[1,1'-biphenyl]-4-carboxylic acid
SMILES
OC(=O)C1=CC=C(C=C1)C1=C(F)C=CC=C1F

References

General References
Not Available
PubChem Compound
5327159
PubChem Substance
99443406
ChemSpider
4484401
ChEMBL
CHEMBL122055
ZINC
ZINC000016052010
PDBe Ligand
26C
PDB Entries
2f7i

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility0.0288 mg/mLALOGPS
logP3.41ALOGPS
logP3.56Chemaxon
logS-3.9ALOGPS
pKa (Strongest Acidic)3.92Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area37.3 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity58.88 m3·mol-1Chemaxon
Polarizability21.49 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9972
Blood Brain Barrier+0.9839
Caco-2 permeable+0.8868
P-glycoprotein substrateNon-substrate0.8163
P-glycoprotein inhibitor INon-inhibitor0.9109
P-glycoprotein inhibitor IINon-inhibitor0.9758
Renal organic cation transporterNon-inhibitor0.9067
CYP450 2C9 substrateNon-substrate0.7894
CYP450 2D6 substrateNon-substrate0.9293
CYP450 3A4 substrateNon-substrate0.7584
CYP450 1A2 substrateInhibitor0.8133
CYP450 2C9 inhibitorInhibitor0.8264
CYP450 2D6 inhibitorNon-inhibitor0.9523
CYP450 2C19 inhibitorNon-inhibitor0.8965
CYP450 3A4 inhibitorNon-inhibitor0.9743
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8786
Ames testNon AMES toxic0.9683
CarcinogenicityNon-carcinogens0.5859
BiodegradationNot ready biodegradable0.9794
Rat acute toxicity2.8146 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9869
hERG inhibition (predictor II)Non-inhibitor0.9219
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-MSsplash10-00lr-2590000000-f6a9f7845985273b3318
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00kr-0090000000-50e18d7e6498afb9d058
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001r-0790000000-8be677b01dbc92f9b661
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0090000000-85306d68a9667c828c3b
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0910000000-28b7d98dd05d98ad0ded
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0390000000-13fa334882630a715577
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0900000000-9dab78c3b9d81f49ea7a
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-152.1463
predicted
DeepCCS 1.0 (2019)
[M+H]+154.54185
predicted
DeepCCS 1.0 (2019)
[M+Na]+160.52837
predicted
DeepCCS 1.0 (2019)

Carriers

Details1. Transthyretin
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
  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. [Article]

Drug created at September 15, 2010 21:17 / Updated at June 12, 2020 16:52