2-ACETYL-3-METHYLPYRAZINE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | 2-ACETYL-3-METHYLPYRAZINE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 23787-80-6 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 32093 |
| IUPAC Name | 1-(3-methylpyrazin-2-yl)ethanone |
| InChI | InChI=1S/C7H8N2O/c1-5-7(6(2)10)9-4-3-8-5/h3-4H,1-2H3 |
| InChI Key | QUNOTZOHYZZWKQ-UHFFFAOYSA-N |
| Canonical SMILES | CC1=NC=CN=C1C(=O)C |
| Molecular Formula | C7H8N2O |
| Wikipedia | 2-acetyl-3-methylpyrazine |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 136.154 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 1 |
| Complexity | 136.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B j 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 s A A A A A A A A A A A B g A A A H g A A A A A A C A z B l g Q u g B I I E A C o A Z R 3 R A A A g C Q 3 E i A I W A G 4 c E g A Y F p A g C A U A Y A g A A D I S U 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 | 42.8 |
| Monoisotopic Mass | 136.064 |
| Exact Mass | 136.064 |
| 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 | 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+ | 0.9784 |
| Human Intestinal Absorption | HIA+ | 0.9875 |
| Caco-2 Permeability | Caco2+ | 0.7513 |
| P-glycoprotein Substrate | Non-substrate | 0.6782 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7742 |
| Non-inhibitor | 0.9897 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8786 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.9141 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8310 |
| CYP450 2D6 Substrate | Non-substrate | 0.8658 |
| CYP450 3A4 Substrate | Non-substrate | 0.7470 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6605 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9831 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9654 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8549 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8696 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7755 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9563 |
| Non-inhibitor | 0.9311 | |
| AMES Toxicity | Non AMES toxic | 0.8591 |
| Carcinogens | Non-carcinogens | 0.9183 |
| Fish Toxicity | Low FHMT | 0.8163 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.6753 |
| Honey Bee Toxicity | Low HBT | 0.7099 |
| Biodegradation | Not ready biodegradable | 0.9086 |
| Acute Oral Toxicity | III | 0.8623 |
| Carcinogenicity (Three-class) | Non-required | 0.7067 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.9529 | LogS |
| Caco-2 Permeability | 1.8035 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.1850 | LD50, mol/kg |
| Fish Toxicity | 2.4339 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.0469 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Carbonyl compounds |
| Intermediate Tree Nodes | Ketones - Aryl ketones |
| Direct Parent | Aryl alkyl ketones |
| Alternative Parents | |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Aryl alkyl ketone - Pyrazine - Heteroaromatic compound - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group. |
From ClassyFire