NAV

Tetraiodothyroacetic acid

Identification

Generic Name
Tetraiodothyroacetic acid
DrugBank Accession Number
DB01751
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 747.8288
Monoisotopic: 747.660132424
Chemical Formula
C14H8I4O4
Synonyms
  • 3,3',5,5'-tetraiodothyroacetic acid
  • 3,5-Diiodo-4-(4-hydroxy-3,5-diiodophenoxy)benzeneacetic acid
  • ACETIC ACID, (4-(4-HYDROXY-3,5-DIIODOPHENOXY)-3,5-DIIODOPHENYL)-
  • T4-ACETIC ACID
  • Tetrac
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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
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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
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Diphenylethers
Direct Parent
Diphenylethers
Alternative Parents
Diarylethers / Phenoxy compounds / Phenol ethers / O-iodophenols / Iodobenzenes / Aryl iodides / Monocarboxylic acids and derivatives / Carboxylic acids / Organoiodides / Organic oxides
show 2 more
Substituents
2-halophenol / 2-iodophenol / Aromatic homomonocyclic compound / Aryl halide / Aryl iodide / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Diaryl ether / Diphenylether
show 13 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
PA7UX1FFYQ
CAS number
67-30-1
InChI Key
PPJYSSNKSXAVDB-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

References

General References
Not Available
Human Metabolome Database
HMDB0258867
PubChem Compound
65552
PubChem Substance
46508408
ChemSpider
58995
BindingDB
398043
ChEBI
131194
ChEMBL
CHEMBL549748
ZINC
ZINC000008681598
PDBe Ligand
T4A
PDB Entries
1kgi / 1z7j / 6tsg

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 Solubility0.00489 mg/mLALOGPS
logP4.99ALOGPS
logP6.52Chemaxon
logS-5.2ALOGPS
pKa (Strongest Acidic)2.25Chemaxon
pKa (Strongest Basic)-3.7Chemaxon
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
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.6831
Blood Brain Barrier+0.7944
Caco-2 permeable+0.628
P-glycoprotein substrateNon-substrate0.5904
P-glycoprotein inhibitor INon-inhibitor0.8432
P-glycoprotein inhibitor IINon-inhibitor0.9274
Renal organic cation transporterNon-inhibitor0.8986
CYP450 2C9 substrateNon-substrate0.7944
CYP450 2D6 substrateNon-substrate0.9201
CYP450 3A4 substrateNon-substrate0.6595
CYP450 1A2 substrateInhibitor0.7505
CYP450 2C9 inhibitorInhibitor0.8948
CYP450 2D6 inhibitorNon-inhibitor0.9333
CYP450 2C19 inhibitorNon-inhibitor0.9026
CYP450 3A4 inhibitorNon-inhibitor0.8679
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6166
Ames testNon AMES toxic0.9047
CarcinogenicityNon-carcinogens0.8759
BiodegradationNot ready biodegradable0.975
Rat acute toxicity3.8459 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.939
hERG inhibition (predictor II)Non-inhibitor0.8942
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 MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0000000900-53a8a5cae5857e4e3dcd
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0000000900-0631e505bc9d639200c4
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-001j-0000000900-fefca3862f9ea452f094
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0000000900-d9da3d244b440e3e202a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0400-0000091200-0e20f587211afd6cf1de
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-1903260000-0457149f13e7f32c644d
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-180.2922805
predicted
DarkChem Lite v0.1.0
[M-H]-209.11504
predicted
DeepCCS 1.0 (2019)
[M+H]+180.0418805
predicted
DarkChem Lite v0.1.0
[M+H]+211.76724
predicted
DeepCCS 1.0 (2019)
[M+Na]+179.6282805
predicted
DarkChem Lite v0.1.0
[M+Na]+219.17818
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. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  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. [Article]
  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. [Article]

Drug created at June 13, 2005 13:24 / Updated at July 18, 2023 22:55