DIISOPENTYL THIOMALATE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | DIISOPENTYL THIOMALATE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 68084-03-7 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 106530 |
| IUPAC Name | bis(3-methylbutyl) 2-sulfanylbutanedioate |
| InChI | InChI=1S/C14H26O4S/c1-10(2)5-7-17-13(15)9-12(19)14(16)18-8-6-11(3)4/h10-12,19H,5-9H2,1-4H3 |
| InChI Key | HHNLQBYPOOATIP-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)CCOC(=O)CC(C(=O)OCCC(C)C)S |
| Molecular Formula | C14H26O4S |
| Wikipedia | diisopentyl thiomalate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 290.418 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 11 |
| Complexity | 277.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w 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 D Q C k w A K C C A A A B A Q I A A C Q C A A A A A A A A A A A A A E A A A A A A B A A A A A C A A A E A A A A A A B D A A A I 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 | 53.6 |
| Monoisotopic Mass | 290.155 |
| Exact Mass | 290.155 |
| XLogP3 | None |
| XLogP3-AA | 3.7 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| 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+ | 0.9106 |
| Human Intestinal Absorption | HIA+ | 0.9395 |
| Caco-2 Permeability | Caco2+ | 0.5386 |
| P-glycoprotein Substrate | Non-substrate | 0.5685 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8126 |
| Non-inhibitor | 0.8266 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9070 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7933 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7735 |
| CYP450 2D6 Substrate | Non-substrate | 0.8664 |
| CYP450 3A4 Substrate | Non-substrate | 0.5712 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8704 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7944 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9377 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7791 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8855 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8849 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9707 |
| Non-inhibitor | 0.8983 | |
| AMES Toxicity | Non AMES toxic | 0.8791 |
| Carcinogens | Non-carcinogens | 0.6285 |
| Fish Toxicity | High FHMT | 0.9973 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9982 |
| Honey Bee Toxicity | High HBT | 0.7984 |
| Biodegradation | Not ready biodegradable | 0.5138 |
| Acute Oral Toxicity | IV | 0.5258 |
| Carcinogenicity (Three-class) | Non-required | 0.7049 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.8222 | LogS |
| Caco-2 Permeability | 0.9280 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7899 | LD50, mol/kg |
| Fish Toxicity | 0.9658 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.1620 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Fatty Acyls |
| Subclass | Fatty acid esters |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Fatty acid esters |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Fatty acid ester - Dicarboxylic acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Alkylthiol - 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 fatty acid esters. These are carboxylic ester derivatives of a fatty acid. |
From ClassyFire