NAV

3,5-dibromobiphenyl-4-ol

Identification

Generic Name
3,5-dibromobiphenyl-4-ol
DrugBank Accession Number
DB08102
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 327.999
Monoisotopic: 325.894190172
Chemical Formula
C12H8Br2O
Synonyms
Not Available
Poor quality drug data slowing you down?
Unlock 38% more drug discovery time and eliminate decision-making doubts with this one-stop guide to quality drug data.
Download eBook
Poor quality drug data slowing you down?
Download eBook

Pharmacology

Indication

Not Available

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Prevent Adverse Drug Events Today
Tap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events with our Clinical API
Learn more
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 outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!
See the data
Improve decision support & research outcomes with our structured adverse effects data.
See a data sample
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
PubChem Compound
243556
PubChem Substance
99444573
ChemSpider
212944
BindingDB
91398
ChEMBL
CHEMBL493062
ZINC
ZINC000000405065
PDBe Ligand
LJ3
PDB Entries
3cn2

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 Solubility0.00303 mg/mLALOGPS
logP5.08ALOGPS
logP4.85Chemaxon
logS-5ALOGPS
pKa (Strongest Acidic)6.7Chemaxon
pKa (Strongest Basic)-7.4Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area20.23 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity68.42 m3·mol-1Chemaxon
Polarizability25.81 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9617
Caco-2 permeable+0.861
P-glycoprotein substrateNon-substrate0.7777
P-glycoprotein inhibitor INon-inhibitor0.8975
P-glycoprotein inhibitor IINon-inhibitor0.9236
Renal organic cation transporterNon-inhibitor0.8427
CYP450 2C9 substrateNon-substrate0.7773
CYP450 2D6 substrateNon-substrate0.845
CYP450 3A4 substrateNon-substrate0.664
CYP450 1A2 substrateInhibitor0.9273
CYP450 2C9 inhibitorInhibitor0.8804
CYP450 2D6 inhibitorNon-inhibitor0.9249
CYP450 2C19 inhibitorInhibitor0.8656
CYP450 3A4 inhibitorNon-inhibitor0.8728
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.7577
Ames testNon AMES toxic0.9626
CarcinogenicityNon-carcinogens0.7722
BiodegradationNot ready biodegradable0.9689
Rat acute toxicity1.8867 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9178
hERG inhibition (predictor II)Non-inhibitor0.838
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-MSsplash10-004i-1129000000-0c9557170404e0c57af9
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0009000000-77e664067dcf43ca94f3
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0009000000-78aa05d0fc98845a19a2
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-1009000000-282e6abbc1ff5c60178a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0009000000-611294c07bfda0583598
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0fr6-0981000000-d7536255371e41f8b09c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0fk9-2590000000-ab5d3d6dc376f7737593
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]-145.3461
predicted
DeepCCS 1.0 (2019)
[M+H]+147.74165
predicted
DeepCCS 1.0 (2019)
[M+Na]+153.97026
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