NAV

3',5'-DIFLUOROBIPHENYL-4-CARBOXYLIC ACID

Identification

Generic Name
3',5'-DIFLUOROBIPHENYL-4-CARBOXYLIC ACID
DrugBank Accession Number
DB07753
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
VCEFNMHMLWBFNV-UHFFFAOYSA-N
InChI
InChI=1S/C13H8F2O2/c14-11-5-10(6-12(15)7-11)8-1-3-9(4-2-8)13(16)17/h1-7H,(H,16,17)
IUPAC Name
3',5'-difluoro-[1,1'-biphenyl]-4-carboxylic acid
SMILES
OC(=O)C1=CC=C(C=C1)C1=CC(F)=CC(F)=C1

References

General References
Not Available
PubChem Compound
5288193
PubChem Substance
99444224
ChemSpider
4450405
ChEMBL
CHEMBL432234
ZINC
ZINC000002513032
PDBe Ligand
FBC
PDB Entries
2b9a

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 Solubility0.0215 mg/mLALOGPS
logP3.48ALOGPS
logP3.56Chemaxon
logS-4ALOGPS
pKa (Strongest Acidic)4.05Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area37.3 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity58.88 m3·mol-1Chemaxon
Polarizability21.54 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9974
Blood Brain Barrier+0.9797
Caco-2 permeable+0.8728
P-glycoprotein substrateNon-substrate0.8206
P-glycoprotein inhibitor INon-inhibitor0.9552
P-glycoprotein inhibitor IINon-inhibitor0.9671
Renal organic cation transporterNon-inhibitor0.9057
CYP450 2C9 substrateNon-substrate0.8023
CYP450 2D6 substrateNon-substrate0.9368
CYP450 3A4 substrateNon-substrate0.7654
CYP450 1A2 substrateInhibitor0.6461
CYP450 2C9 inhibitorInhibitor0.5
CYP450 2D6 inhibitorNon-inhibitor0.9457
CYP450 2C19 inhibitorNon-inhibitor0.9078
CYP450 3A4 inhibitorNon-inhibitor0.9641
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9351
Ames testNon AMES toxic0.9674
CarcinogenicityNon-carcinogens0.5328
BiodegradationNot ready biodegradable0.9665
Rat acute toxicity2.7680 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9865
hERG inhibition (predictor II)Non-inhibitor0.9293
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-MSsplash10-0159-1590000000-78d8e37ad960113e1da7
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014r-0090000000-fc79c97867dec6fc9b6b
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0019-0980000000-e331ae7d817cc6151f67
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0090000000-5fe5939cd7165fef61b8
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0019-0960000000-68d6a6d7dff7a70c49f2
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0190000000-ff4e6a85690303985628
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0900000000-c480a4409012bd2cc8af
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]-159.11559
predicted
DeepCCS 1.0 (2019)
[M+H]+161.51115
predicted
DeepCCS 1.0 (2019)
[M+Na]+167.44221
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 21:25 / Updated at June 12, 2020 16:52