3,5-dibromobiphenyl-4-ol
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Identification
- Generic Name
- 3,5-dibromobiphenyl-4-ol
- DrugBank Accession Number
- DB08102
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 327.999
Monoisotopic: 325.894190172 - Chemical Formula
- C12H8Br2O
- 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
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as polybrominated biphenyls. These are organic aromatic compounds containing a biphenyl moiety, which is substituted at two or more ring positions by a bromine atom.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Biphenyls and derivatives
- Direct Parent
- Polybrominated biphenyls
- Alternative Parents
- O-bromophenols / Bromobenzenes / Aryl bromides / Organooxygen compounds / Organobromides / Hydrocarbon derivatives
- Substituents
- 2-bromophenol / 2-halophenol / Aromatic homomonocyclic compound / Aryl bromide / Aryl halide / Bromobenzene / Halobenzene / Hydrocarbon derivative / Organic oxygen compound / Organobromide
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- X915771SGZ
- CAS number
- Not Available
- InChI Key
- SKQRVOXIIAXXEM-UHFFFAOYSA-N
- InChI
- InChI=1S/C12H8Br2O/c13-10-6-9(7-11(14)12(10)15)8-4-2-1-3-5-8/h1-7,15H
- IUPAC Name
- 3,5-dibromo-[1,1'-biphenyl]-4-ol
- SMILES
- OC1=C(Br)C=C(C=C1Br)C1=CC=CC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 243556
- PubChem Substance
- 99444573
- ChemSpider
- 212944
- BindingDB
- 91398
- ChEMBL
- CHEMBL493062
- ZINC
- ZINC000000405065
- PDBe Ligand
- LJ3
- PDB Entries
- 3cn2
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 0.00303 mg/mL ALOGPS logP 5.08 ALOGPS logP 4.85 Chemaxon logS -5 ALOGPS pKa (Strongest Acidic) 6.7 Chemaxon pKa (Strongest Basic) -7.4 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 20.23 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 68.42 m3·mol-1 Chemaxon Polarizability 25.81 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 + 1.0 Blood Brain Barrier + 0.9617 Caco-2 permeable + 0.861 P-glycoprotein substrate Non-substrate 0.7777 P-glycoprotein inhibitor I Non-inhibitor 0.8975 P-glycoprotein inhibitor II Non-inhibitor 0.9236 Renal organic cation transporter Non-inhibitor 0.8427 CYP450 2C9 substrate Non-substrate 0.7773 CYP450 2D6 substrate Non-substrate 0.845 CYP450 3A4 substrate Non-substrate 0.664 CYP450 1A2 substrate Inhibitor 0.9273 CYP450 2C9 inhibitor Inhibitor 0.8804 CYP450 2D6 inhibitor Non-inhibitor 0.9249 CYP450 2C19 inhibitor Inhibitor 0.8656 CYP450 3A4 inhibitor Non-inhibitor 0.8728 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7577 Ames test Non AMES toxic 0.9626 Carcinogenicity Non-carcinogens 0.7722 Biodegradation Not ready biodegradable 0.9689 Rat acute toxicity 1.8867 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9178 hERG inhibition (predictor II) Non-inhibitor 0.838
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-004i-1129000000-0c9557170404e0c57af9 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-0009000000-77e664067dcf43ca94f3 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-0009000000-78aa05d0fc98845a19a2 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-1009000000-282e6abbc1ff5c60178a Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-0009000000-611294c07bfda0583598 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0fr6-0981000000-d7536255371e41f8b09c Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0fk9-2590000000-ab5d3d6dc376f7737593 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]- 145.3461 predictedDeepCCS 1.0 (2019) [M+H]+ 147.74165 predictedDeepCCS 1.0 (2019) [M+Na]+ 153.97026 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
- 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