Tetraiodothyroacetic acid
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Identification
- Generic Name
- Tetraiodothyroacetic acid
- DrugBank Accession Number
- DB01751
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- 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
Pharmacology
- Indication
Not Available
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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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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
- External Links
- 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
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
Property Value Source Water Solubility 0.00489 mg/mL ALOGPS logP 4.99 ALOGPS logP 6.52 Chemaxon logS -5.2 ALOGPS pKa (Strongest Acidic) 2.25 Chemaxon pKa (Strongest Basic) -3.7 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 66.76 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 119.04 m3·mol-1 Chemaxon Polarizability 45.76 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - 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 inhibitor Inhibitor 0.8948 CYP450 2D6 inhibitor Non-inhibitor 0.9333 CYP450 2C19 inhibitor Non-inhibitor 0.9026 CYP450 3A4 inhibitor 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
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 180.2922805 predictedDarkChem Lite v0.1.0 [M-H]- 209.11504 predictedDeepCCS 1.0 (2019) [M+H]+ 180.0418805 predictedDarkChem Lite v0.1.0 [M+H]+ 211.76724 predictedDeepCCS 1.0 (2019) [M+Na]+ 179.6282805 predictedDarkChem Lite v0.1.0 [M+Na]+ 219.17818 predictedDeepCCS 1.0 (2019)
Carriers
1. DetailsTransthyretin
- 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
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- 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]
- 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