2,6-dibromo-4-phenoxyphenol
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Identification
- Generic Name
- 2,6-dibromo-4-phenoxyphenol
- DrugBank Accession Number
- DB08103
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 343.999
Monoisotopic: 341.889104794 - Chemical Formula
- C12H8Br2O2
- 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
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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
- External Links
- PubChem Compound
- 10831270
- PubChem Substance
- 99444574
- ChemSpider
- 9006570
- ChEMBL
- CHEMBL501942
- ZINC
- ZINC000034512355
- PDBe Ligand
- LJ4
- PDB Entries
- 3cn3
Clinical Trials
- Clinical Trials
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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 0.00817 mg/mL ALOGPS logP 4.76 ALOGPS logP 4.71 Chemaxon logS -4.6 ALOGPS pKa (Strongest Acidic) 6.96 Chemaxon pKa (Strongest Basic) -3.7 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 29.46 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 69.53 m3·mol-1 Chemaxon Polarizability 26.03 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9928 Blood Brain Barrier + 0.965 Caco-2 permeable + 0.8672 P-glycoprotein substrate Non-substrate 0.758 P-glycoprotein inhibitor I Non-inhibitor 0.7997 P-glycoprotein inhibitor II Non-inhibitor 0.881 Renal organic cation transporter Non-inhibitor 0.8076 CYP450 2C9 substrate Non-substrate 0.7954 CYP450 2D6 substrate Non-substrate 0.8728 CYP450 3A4 substrate Non-substrate 0.6678 CYP450 1A2 substrate Inhibitor 0.9346 CYP450 2C9 inhibitor Inhibitor 0.8228 CYP450 2D6 inhibitor Non-inhibitor 0.9135 CYP450 2C19 inhibitor Inhibitor 0.9417 CYP450 3A4 inhibitor Non-inhibitor 0.8574 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7408 Ames test Non AMES toxic 0.9418 Carcinogenicity Non-carcinogens 0.8059 Biodegradation Not ready biodegradable 0.9155 Rat acute toxicity 1.9947 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8759 hERG inhibition (predictor II) Non-inhibitor 0.8475
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-00mx-9168000000-d5a11525a36d59226ef3 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0009000000-85f9a52f73fec095b8f9 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-01ox-0059000000-5e793a3eaf5c9dd1bf3a Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0009000000-2a2758ebc4eaba7f0e34 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9001000000-bfad8aced0a974a76509 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-08ir-9574000000-d4b53609ce7ee388e906 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000000000-c3a3e51652f25653af7b 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]- 143.80037 predictedDeepCCS 1.0 (2019) [M+H]+ 146.19594 predictedDeepCCS 1.0 (2019) [M+Na]+ 152.14294 predictedDeepCCS 1.0 (2019)
Carriers
1. DetailsTransthyretin
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Thyroid hormone-binding protein. Probably transports thyroxine from the bloodstream to the brain
- Specific Function
- hormone activity
- Gene Name
- TTR
- Uniprot ID
- P02766
- Uniprot Name
- Transthyretin
- Molecular Weight
- 15886.88 Da
References
- 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