4-METHYL-2-(METHYLTHIOMETHYL)-2-HEXENAL
Relevant Data
Food Additives Approved in the United States
General Information
| CAS number: | 99910-84-6 |
| JECFA number: | 1919 |
| FEMA number: | 4566 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2010 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Specs Code: | N |
| Report: | TRS 960-JECFA 73/124 |
| Tox Monograph: | FAS 64-JECFA 73/255 |
| Specification: | Compendium of FAO food additive specifications |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 71587376 |
| IUPAC Name | (E)-4-methyl-2-(methylsulfanylmethyl)hex-2-enal |
| InChI | InChI=1S/C9H16OS/c1-4-8(2)5-9(6-10)7-11-3/h5-6,8H,4,7H2,1-3H3/b9-5+ |
| InChI Key | GQFPHBQLLUTFPC-WEVVVXLNSA-N |
| Canonical SMILES | CCC(C)C=C(CSC)C=O |
| Molecular Formula | C9H16OS |
| Wikipedia | 4-methyl-2-(methylthiomethyl)-2-hexenal |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 172.286 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 5 |
| Complexity | 141.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w I 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 A A A A A A i I A i h S g A A A A A A g A B A A C A E A A E g A A A A g A Q A A A A A A g A A I A Y I A 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 | 42.4 |
| Monoisotopic Mass | 172.092 |
| Exact Mass | 172.092 |
| XLogP3 | None |
| XLogP3-AA | 2.3 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| 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+ | 0.9621 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.6819 |
| P-glycoprotein Substrate | Non-substrate | 0.6570 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6465 |
| Non-inhibitor | 0.6988 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8846 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.3659 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8798 |
| CYP450 2D6 Substrate | Non-substrate | 0.8537 |
| CYP450 3A4 Substrate | Non-substrate | 0.5903 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7502 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8901 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9281 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8959 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9833 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7873 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8393 |
| Non-inhibitor | 0.8872 | |
| AMES Toxicity | Non AMES toxic | 0.8117 |
| Carcinogens | Carcinogens | 0.6830 |
| Fish Toxicity | High FHMT | 0.7643 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9719 |
| Honey Bee Toxicity | High HBT | 0.8687 |
| Biodegradation | Ready biodegradable | 0.5000 |
| Acute Oral Toxicity | III | 0.7276 |
| Carcinogenicity (Three-class) | Non-required | 0.5940 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.3800 | LogS |
| Caco-2 Permeability | 1.5728 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9289 | LD50, mol/kg |
| Fish Toxicity | 0.8895 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.0240 | pIGC50, ug/L |
From admetSAR