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Identification
Name2,4,6-Tribromophenol
Accession NumberDB02417  (EXPT03018)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS number118-79-6
WeightAverage: 330.799
Monoisotopic: 327.773402659
Chemical FormulaC6H3Br3O
InChI KeyBSWWXRFVMJHFBN-UHFFFAOYSA-N
InChI
InChI=1S/C6H3Br3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H
IUPAC Name
2,4,6-tribromophenol
SMILES
OC1=C(Br)C=C(Br)C=C1Br
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassBenzenoids
ClassBenzene and Substituted Derivatives
SubclassPhenols and Derivatives
Direct parentp-Bromophenols
Alternative parentso-Bromophenols; Bromobenzenes; Aryl Bromides; Enols; Polyamines; Organobromides
Substituentsbromobenzene; aryl halide; aryl bromide; enol; polyamine; organobromide; organohalogen
Classification descriptionThis compound belongs to the p-bromophenols.
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
Property Value Probability
Human Intestinal Absorption + 0.9903
Blood Brain Barrier + 0.9585
Caco-2 permeable + 0.8828
P-glycoprotein substrate Non-substrate 0.8084
P-glycoprotein inhibitor I Non-inhibitor 0.964
P-glycoprotein inhibitor II Non-inhibitor 0.9892
Renal organic cation transporter Non-inhibitor 0.8667
CYP450 2C9 substrate Non-substrate 0.8179
CYP450 2D6 substrate Non-substrate 0.8231
CYP450 3A4 substrate Non-substrate 0.7125
CYP450 1A2 substrate Inhibitor 0.8452
CYP450 2C9 substrate Inhibitor 0.5
CYP450 2D6 substrate Non-inhibitor 0.9386
CYP450 2C19 substrate Inhibitor 0.5634
CYP450 3A4 substrate Non-inhibitor 0.8567
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6483
Ames test Non AMES toxic 0.9486
Carcinogenicity Non-carcinogens 0.805
Biodegradation Not ready biodegradable 0.8098
Rat acute toxicity 2.5362 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.8638
hERG inhibition (predictor II) Non-inhibitor 0.9353
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental Properties
PropertyValueSource
melting point95.5 °CPhysProp
boiling point286 °CPhysProp
water solubility70 mg/L (at 15 °C)YALKOWSKY,SH & DANNENFELSER,RM (1992)
logP4.13HANSCH,C ET AL. (1995)
pKa6.8 (at 25 °C)SERJEANT,EP & DEMPSEY,B (1979)
Predicted Properties
PropertyValueSource
Water Solubility0.0545ALOGPS
logP4.2ALOGPS
logP3.98ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)6.34ChemAxon
pKa (Strongest Basic)-7.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity50.91 m3·mol-1ChemAxon
Polarizability19.92 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra1D NMR
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
KEGG CompoundC14454
PubChem Compound1483
PubChem Substance46508747
ChemSpider1438
HETTBP
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Carriers

1. Transthyretin

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Transthyretin P02766 Details

References:

  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. Pubmed
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. Pubmed

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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:18