NAV

2,6-dibromo-4-phenoxyphenol

Identification

Generic Name
2,6-dibromo-4-phenoxyphenol
DrugBank Accession Number
DB08103
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 343.999
Monoisotopic: 341.889104794
Chemical Formula
C12H8Br2O2
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 bromodiphenyl ethers. These are compounds that contain two benzene groups linked to each other via an ether bond, and where at least one ring is substituted with a bromo group.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Diphenylethers
Direct Parent
Bromodiphenyl ethers
Alternative Parents
Diarylethers / Phenoxy compounds / Phenol ethers / O-bromophenols / Bromobenzenes / Aryl bromides / Organobromides / Hydrocarbon derivatives
Substituents
2-bromophenol / 2-halophenol / Aromatic homomonocyclic compound / Aryl bromide / Aryl halide / Bromobenzene / Bromodiphenyl ether / Diaryl ether / Ether / Halobenzene
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
CRSZEDOZGJPOHP-UHFFFAOYSA-N
InChI
InChI=1S/C12H8Br2O2/c13-10-6-9(7-11(14)12(10)15)16-8-4-2-1-3-5-8/h1-7,15H
IUPAC Name
2,6-dibromo-4-phenoxyphenol
SMILES
OC1=C(Br)C=C(OC2=CC=CC=C2)C=C1Br

References

General References
Not Available
PubChem Compound
10831270
PubChem Substance
99444574
ChemSpider
9006570
ChEMBL
CHEMBL501942
ZINC
ZINC000034512355
PDBe Ligand
LJ4
PDB Entries
3cn3

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 Solubility0.00817 mg/mLALOGPS
logP4.76ALOGPS
logP4.71Chemaxon
logS-4.6ALOGPS
pKa (Strongest Acidic)6.96Chemaxon
pKa (Strongest Basic)-3.7Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area29.46 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity69.53 m3·mol-1Chemaxon
Polarizability26.03 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9928
Blood Brain Barrier+0.965
Caco-2 permeable+0.8672
P-glycoprotein substrateNon-substrate0.758
P-glycoprotein inhibitor INon-inhibitor0.7997
P-glycoprotein inhibitor IINon-inhibitor0.881
Renal organic cation transporterNon-inhibitor0.8076
CYP450 2C9 substrateNon-substrate0.7954
CYP450 2D6 substrateNon-substrate0.8728
CYP450 3A4 substrateNon-substrate0.6678
CYP450 1A2 substrateInhibitor0.9346
CYP450 2C9 inhibitorInhibitor0.8228
CYP450 2D6 inhibitorNon-inhibitor0.9135
CYP450 2C19 inhibitorInhibitor0.9417
CYP450 3A4 inhibitorNon-inhibitor0.8574
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.7408
Ames testNon AMES toxic0.9418
CarcinogenicityNon-carcinogens0.8059
BiodegradationNot ready biodegradable0.9155
Rat acute toxicity1.9947 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8759
hERG inhibition (predictor II)Non-inhibitor0.8475
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-MSsplash10-00mx-9168000000-d5a11525a36d59226ef3
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0009000000-85f9a52f73fec095b8f9
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-01ox-0059000000-5e793a3eaf5c9dd1bf3a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0009000000-2a2758ebc4eaba7f0e34
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9001000000-bfad8aced0a974a76509
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-08ir-9574000000-d4b53609ce7ee388e906
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-c3a3e51652f25653af7b
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]-143.80037
predicted
DeepCCS 1.0 (2019)
[M+H]+146.19594
predicted
DeepCCS 1.0 (2019)
[M+Na]+152.14294
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 21:28 / Updated at June 12, 2020 16:52