ISOPROPYL TIGLATE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | ISOPROPYL TIGLATE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 1733-25-1 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 5367745 |
| IUPAC Name | propan-2-yl (E)-2-methylbut-2-enoate |
| InChI | InChI=1S/C8H14O2/c1-5-7(4)8(9)10-6(2)3/h5-6H,1-4H3/b7-5+ |
| InChI Key | VUPBIVVRPJDWNW-FNORWQNLSA-N |
| Canonical SMILES | CC=C(C)C(=O)OC(C)C |
| Molecular Formula | C8H14O2 |
| Wikipedia | isopropyl tiglate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 142.198 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 3 |
| Complexity | 145.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B w M 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 A A G g A A A A A A D B S g g A I C C A A A B A C I A i D S C A A A A A A A A A A A C A E A A E A A B A A A I Q A C E A A A A A A A I Y 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 = = |
| Topological Polar Surface Area | 26.3 |
| Monoisotopic Mass | 142.099 |
| Exact Mass | 142.099 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| 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+ | 0.8956 |
| Human Intestinal Absorption | HIA+ | 0.9967 |
| Caco-2 Permeability | Caco2+ | 0.6351 |
| P-glycoprotein Substrate | Non-substrate | 0.7550 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6806 |
| Non-inhibitor | 0.8784 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9243 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7338 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8549 |
| CYP450 2D6 Substrate | Non-substrate | 0.9158 |
| CYP450 3A4 Substrate | Non-substrate | 0.5506 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9158 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8871 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9545 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8623 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9546 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6489 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9567 |
| Non-inhibitor | 0.9568 | |
| AMES Toxicity | Non AMES toxic | 0.9049 |
| Carcinogens | Carcinogens | 0.7158 |
| Fish Toxicity | High FHMT | 0.6237 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.8786 |
| Honey Bee Toxicity | High HBT | 0.9334 |
| Biodegradation | Ready biodegradable | 0.9129 |
| Acute Oral Toxicity | III | 0.8728 |
| Carcinogenicity (Three-class) | Non-required | 0.5631 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.5349 | LogS |
| Caco-2 Permeability | 1.3828 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.4225 | LD50, mol/kg |
| Fish Toxicity | 1.7496 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.0776 | 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 - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - 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