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Identification
Name3,5,3',5'-Tetrachloro-Biphenyl-4,4'-Diol
Accession NumberDB03346  (EXPT02524)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External Identifiers Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 323.987
Monoisotopic: 321.912190264
Chemical FormulaC12H6Cl4O2
InChI KeyInChIKey=YCYDXOVJXVALHY-UHFFFAOYSA-N
InChI
InChI=1S/C12H6Cl4O2/c13-7-1-5(2-8(14)11(7)17)6-3-9(15)12(18)10(16)4-6/h1-4,17-18H
IUPAC Name
2,6-dichloro-4-(3,5-dichloro-4-hydroxyphenyl)phenol
SMILES
OC1=C(Cl)C=C(C=C1Cl)C1=CC(Cl)=C(O)C(Cl)=C1
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as biphenols. These are organic compounds containing two phenol groups linked together by a C-C bond.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBiphenols
Direct ParentBiphenols
Alternative Parents
Substituents
  • Polychlorinated biphenyl
  • Biphenol
  • Chlorinated biphenyl
  • Biphenyl
  • 2-chlorophenol
  • 2-halophenol
  • 1,3-dichlorobenzene
  • Phenol
  • Halobenzene
  • Chlorobenzene
  • Aryl halide
  • Aryl chloride
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organochloride
  • Organohalogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
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
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.8854
Caco-2 permeable+0.8875
P-glycoprotein substrateNon-substrate0.7511
P-glycoprotein inhibitor INon-inhibitor0.9477
P-glycoprotein inhibitor IINon-inhibitor0.9417
Renal organic cation transporterNon-inhibitor0.8596
CYP450 2C9 substrateNon-substrate0.769
CYP450 2D6 substrateNon-substrate0.8863
CYP450 3A4 substrateNon-substrate0.63
CYP450 1A2 substrateInhibitor0.9076
CYP450 2C9 inhibitorInhibitor0.939
CYP450 2D6 inhibitorNon-inhibitor0.8871
CYP450 2C19 inhibitorInhibitor0.9088
CYP450 3A4 inhibitorNon-inhibitor0.9002
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.8479
Ames testNon AMES toxic0.9397
CarcinogenicityNon-carcinogens0.7107
BiodegradationNot ready biodegradable0.9783
Rat acute toxicity2.1704 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8991
hERG inhibition (predictor II)Non-inhibitor0.8355
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.00359 mg/mLALOGPS
logP6.22ALOGPS
logP5.43ChemAxon
logS-5ALOGPS
pKa (Strongest Acidic)6.11ChemAxon
pKa (Strongest Basic)-7.5ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity74.38 m3·mol-1ChemAxon
Polarizability28.98 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Sulfotransferase activity
Specific Function:
Sulfotransferase that utilizes 3'-phospho-5'-adenylyl sulfate (PAPS) as sulfonate donor to catalyze the sulfate conjugation of estradiol and estrone. May play a role in the regulation of estrogen receptor activity by metabolizing free estradiol. Maximally sulfates beta-estradiol and estrone at concentrations of 20 nM. Also sulfates dehydroepiandrosterone, pregnenolone, ethinylestradiol, equalen...
Gene Name:
SULT1E1
Uniprot ID:
P49888
Molecular Weight:
35126.185 Da
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:17139284 ]
  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:17016423 ]
  3. 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. [PubMed:10592235 ]

Carriers

Kind
Protein
Organism
Human
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
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. [PubMed:10592235 ]
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Drug created on June 13, 2005 07:24 / Updated on August 17, 2016 12:23