2-METHOXY-(3,5 OR 6)-ISOPROPYLPYRAZINE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | METHOXY ISOPROPYL PYRAZINES MIXTURE |
| Chemical Names: | 2-ISOPROPYL-3-METHOXYPYRAZINE AND 2-ISOPROPYL-5-METHOXYPYRAZINE AND 2-ISOPROPYL-6-METHOXYPYRAZINE |
| CAS number: | 25733-40-4 |
| COE number: | 11344 |
| JECFA number: | 790 |
| FEMA number: | 3358 |
| 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.9/132 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 62087 |
| IUPAC Name | 3-sulfanylbutan-2-ol |
| InChI | InChI=1S/C4H10OS/c1-3(5)4(2)6/h3-6H,1-2H3 |
| InChI Key | MJQWABQELVFQJL-UHFFFAOYSA-N |
| Canonical SMILES | CC(C(C)S)O |
| Molecular Formula | C4H10OS |
| Wikipedia | (2R,3S)-rel-3-mercapto-2-butanol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 106.183 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Complexity | 38.5 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g 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 C A A A C B S k w A K C A A A A A g Q 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 E A A A A A A A Q 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 A A = = |
| Topological Polar Surface Area | 21.2 |
| Monoisotopic Mass | 106.045 |
| Exact Mass | 106.045 |
| XLogP3 | None |
| XLogP3-AA | 0.7 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 6 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 2 |
| 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+ | 0.8904 |
| Human Intestinal Absorption | HIA+ | 0.9719 |
| Caco-2 Permeability | Caco2+ | 0.5000 |
| P-glycoprotein Substrate | Non-substrate | 0.7869 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9774 |
| Non-inhibitor | 0.9928 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9526 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4481 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7868 |
| CYP450 2D6 Substrate | Non-substrate | 0.8880 |
| CYP450 3A4 Substrate | Non-substrate | 0.7554 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7281 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7274 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9407 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8421 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9413 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8480 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9721 |
| Non-inhibitor | 0.9190 | |
| AMES Toxicity | Non AMES toxic | 0.9174 |
| Carcinogens | Carcinogens | 0.6436 |
| Fish Toxicity | High FHMT | 0.6146 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.8008 |
| Honey Bee Toxicity | High HBT | 0.8494 |
| Biodegradation | Not ready biodegradable | 0.6460 |
| Acute Oral Toxicity | III | 0.6439 |
| Carcinogenicity (Three-class) | Non-required | 0.6922 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 0.5780 | LogS |
| Caco-2 Permeability | 0.8388 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9217 | LD50, mol/kg |
| Fish Toxicity | 3.5331 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.5708 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Alcohols and polyols |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Secondary alcohols |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Secondary alcohol - Alkylthiol - Hydrocarbon derivative - Organosulfur compound - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as secondary alcohols. These are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl). |
From ClassyFire