2-ACETYLPYRIDINE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | 2-ACETYLPYRIDINE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 1122-62-9 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 14286 |
| IUPAC Name | 1-pyridin-2-ylethanone |
| InChI | InChI=1S/C7H7NO/c1-6(9)7-4-2-3-5-8-7/h2-5H,1H3 |
| InChI Key | AJKVQEKCUACUMD-UHFFFAOYSA-N |
| Canonical SMILES | CC(=O)C1=CC=CC=N1 |
| Molecular Formula | C7H7NO |
| Wikipedia | 2-Acetylpyridine |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 121.139 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Complexity | 112.0 |
| CACTVS Substructure Key Fingerprint | A A A D c Y B i 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 + g J I I E A C o A b R 3 R A C C g C A 3 A i A I 2 C G 4 Z N g I I P L A l b G E I Q h g g A D I y Y c 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 = = |
| Topological Polar Surface Area | 30.0 |
| Monoisotopic Mass | 121.053 |
| Exact Mass | 121.053 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| 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+ | 0.9831 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.8826 |
| P-glycoprotein Substrate | Non-substrate | 0.7627 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9635 |
| Non-inhibitor | 0.9859 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8476 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7251 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7828 |
| CYP450 2D6 Substrate | Non-substrate | 0.9027 |
| CYP450 3A4 Substrate | Non-substrate | 0.7555 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5889 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9772 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9492 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7257 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9499 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8583 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9385 |
| Non-inhibitor | 0.9644 | |
| AMES Toxicity | Non AMES toxic | 0.9133 |
| Carcinogens | Non-carcinogens | 0.9053 |
| Fish Toxicity | Low FHMT | 0.9233 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.6342 |
| Honey Bee Toxicity | Low HBT | 0.5531 |
| Biodegradation | Ready biodegradable | 0.6991 |
| Acute Oral Toxicity | III | 0.8306 |
| Carcinogenicity (Three-class) | Non-required | 0.7069 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 0.4630 | LogS |
| Caco-2 Permeability | 1.8097 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7562 | LD50, mol/kg |
| Fish Toxicity | 2.7527 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.4539 | 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 - Pyridine - 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