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Identification
Name3,3',5,5'-Tetraiodothyroacetic Acid
Accession NumberDB01751  (EXPT02994)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 747.8288
Monoisotopic: 747.660132424
Chemical FormulaC14H8I4O4
InChI KeyPPJYSSNKSXAVDB-UHFFFAOYSA-N
InChI
InChI=1S/C14H8I4O4/c15-8-4-7(5-9(16)13(8)21)22-14-10(17)1-6(2-11(14)18)3-12(19)20/h1-2,4-5,21H,3H2,(H,19,20)
IUPAC Name
2-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]acetic acid
SMILES
OC(=O)CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassOrganooxygen Compounds
ClassEthers
SubclassDiarylethers
Direct parentDiarylethers
Alternative parentsPhenylacetic Acid Derivatives; o-Iodophenols; Phenol Ethers; Iodobenzenes; Aryl Iodides; Polyamines; Enols; Carboxylic Acids; Enolates; Organoiodides
Substituents2-iodophenol; phenol ether; 2-halophenol; phenol derivative; iodobenzene; benzene; aryl iodide; aryl halide; carboxylic acid; polyamine; enol; enolate; carboxylic acid derivative; organohalogen; organoiodide
Classification descriptionThis compound belongs to the diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups.
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 + 0.6831
Blood Brain Barrier + 0.7944
Caco-2 permeable + 0.628
P-glycoprotein substrate Non-substrate 0.5904
P-glycoprotein inhibitor I Non-inhibitor 0.8432
P-glycoprotein inhibitor II Non-inhibitor 0.9274
Renal organic cation transporter Non-inhibitor 0.8986
CYP450 2C9 substrate Non-substrate 0.7944
CYP450 2D6 substrate Non-substrate 0.9201
CYP450 3A4 substrate Non-substrate 0.6595
CYP450 1A2 substrate Inhibitor 0.7505
CYP450 2C9 substrate Inhibitor 0.8948
CYP450 2D6 substrate Non-inhibitor 0.9333
CYP450 2C19 substrate Non-inhibitor 0.9026
CYP450 3A4 substrate Non-inhibitor 0.8679
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6166
Ames test Non AMES toxic 0.9047
Carcinogenicity Non-carcinogens 0.8759
Biodegradation Not ready biodegradable 0.975
Rat acute toxicity 3.8459 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.939
hERG inhibition (predictor II) Non-inhibitor 0.8942
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.00489ALOGPS
logP4.99ALOGPS
logP6.52ChemAxon
logS-5.2ALOGPS
pKa (Strongest Acidic)2.25ChemAxon
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.76 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity119.04 m3·mol-1ChemAxon
Polarizability45.76 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound65552
PubChem Substance46508408
ChemSpider58995
HETT4A
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
  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

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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:15