DILAURYL THIODIPROPIONATE
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | DILAURYL THIODIPROPIONATE |
| Doc Type | NIL |
| CAS Reg.No.(or other ID) | 123-28-4 |
| Regnum |
175.300 177.1010 181.24 182.3280 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 31250 |
| IUPAC Name | dodecyl 3-(3-dodecoxy-3-oxopropyl)sulfanylpropanoate |
| InChI | InChI=1S/C30H58O4S/c1-3-5-7-9-11-13-15-17-19-21-25-33-29(31)23-27-35-28-24-30(32)34-26-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3 |
| InChI Key | GHKOFFNLGXMVNJ-UHFFFAOYSA-N |
| Canonical SMILES | CCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCC |
| Molecular Formula | C30H58O4S |
| Wikipedia | dilauryl thiodipropionate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 514.85 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 30 |
| Complexity | 416.0 |
| CACTVS Substructure Key Fingerprint | A A A D c f B 4 O A B A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A G g Q A A A A A C A C k w A K C C A A A B A g I A A C Q C A A A A A A A A B A A A A E A A A A A A A I g A A A C A A A E A A A g A A G A w K A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 77.9 |
| Monoisotopic Mass | 514.406 |
| Exact Mass | 514.406 |
| XLogP3 | None |
| XLogP3-AA | 11.7 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 35 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9649 |
| Human Intestinal Absorption | HIA+ | 0.9847 |
| Caco-2 Permeability | Caco2+ | 0.6195 |
| P-glycoprotein Substrate | Non-substrate | 0.5530 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7795 |
| Non-inhibitor | 0.9316 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8850 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7144 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8809 |
| CYP450 2D6 Substrate | Non-substrate | 0.8786 |
| CYP450 3A4 Substrate | Non-substrate | 0.6401 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8861 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8936 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9029 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8947 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9142 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9153 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9000 |
| Non-inhibitor | 0.8329 | |
| AMES Toxicity | Non AMES toxic | 0.9133 |
| Carcinogens | Non-carcinogens | 0.5855 |
| Fish Toxicity | High FHMT | 0.9701 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9382 |
| Honey Bee Toxicity | High HBT | 0.7018 |
| Biodegradation | Ready biodegradable | 0.7562 |
| Acute Oral Toxicity | III | 0.8223 |
| Carcinogenicity (Three-class) | Non-required | 0.6966 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.8483 | LogS |
| Caco-2 Permeability | 0.7922 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.2826 | LD50, mol/kg |
| Fish Toxicity | 0.5328 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.6873 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Carboxylic acids and derivatives |
| Subclass | Dicarboxylic acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Dicarboxylic acids and derivatives |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Dicarboxylic acid or derivatives - Carboxylic acid ester - Dialkylthioether - Sulfenyl compound - Thioether - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. |
From ClassyFire