2-ACETYL-3,(5 OR 6)-DIMETHYLPYRAZINE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | 3-ACETYL-2,5-DIMETHYLPYRAZINE AND 3-ACETYL-2,6-DIMETHYLPYRAZINE MIXTURE |
| Chemical Names: | 2-ACETYL-3,5-DIMETHYLPYRAZINE AND 3-ACETYL-2,5-DIMETHYLPYRAZINE |
| CAS number: | 72797-17-2 |
| COE number: | 11294 |
| JECFA number: | 786 |
| FEMA number: | 3327 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2001 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Report: | TRS 909-JECFA 57/51 |
| Tox Monograph: | FAS 48-JECFA 57/135 |
| Specification: | COMPENDIUM ADDENDUM 9/FNP 52 Add.9/130 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 6428936 |
| IUPAC Name | (Z)-5-methylsulfanyl-2-(methylsulfanylmethyl)pent-2-enal |
| InChI | InChI=1S/C8H14OS2/c1-10-5-3-4-8(6-9)7-11-2/h4,6H,3,5,7H2,1-2H3/b8-4- |
| InChI Key | VVZWQNGEMWJSTM-YWEYNIOJSA-N |
| Canonical SMILES | CSCCC=C(CSC)C=O |
| Molecular Formula | C8H14OS2 |
| Wikipedia | methialdol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 190.319 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 6 |
| Complexity | 132.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B w I A B g 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 A 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 A A A I A Y 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 A A A A A = = |
| Topological Polar Surface Area | 67.7 |
| Monoisotopic Mass | 190.049 |
| Exact Mass | 190.049 |
| XLogP3 | None |
| XLogP3-AA | 1.6 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| 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+ | 0.9575 |
| Human Intestinal Absorption | HIA+ | 0.9968 |
| Caco-2 Permeability | Caco2+ | 0.7122 |
| P-glycoprotein Substrate | Substrate | 0.5100 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7515 |
| Non-inhibitor | 0.7442 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7470 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.3764 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8556 |
| CYP450 2D6 Substrate | Non-substrate | 0.8047 |
| CYP450 3A4 Substrate | Non-substrate | 0.6265 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7334 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9308 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9429 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9061 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9917 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9131 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.5859 |
| Non-inhibitor | 0.9043 | |
| AMES Toxicity | Non AMES toxic | 0.7210 |
| Carcinogens | Non-carcinogens | 0.5492 |
| Fish Toxicity | High FHMT | 0.9487 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9882 |
| Honey Bee Toxicity | High HBT | 0.8143 |
| Biodegradation | Not ready biodegradable | 0.6516 |
| Acute Oral Toxicity | III | 0.8390 |
| Carcinogenicity (Three-class) | Non-required | 0.5970 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.8493 | LogS |
| Caco-2 Permeability | 1.5429 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9844 | LD50, mol/kg |
| Fish Toxicity | 0.5546 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.8739 | pIGC50, ug/L |
From admetSAR