3-ACETYLPYRIDINE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | 3-ACETYLPYRIDINE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 350-03-8 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 9589 |
| IUPAC Name | 1-pyridin-3-ylethanone |
| InChI | InChI=1S/C7H7NO/c1-6(9)7-3-2-4-8-5-7/h2-5H,1H3 |
| InChI Key | WEGYGNROSJDEIW-UHFFFAOYSA-N |
| Canonical SMILES | CC(=O)C1=CN=CC=C1 |
| Molecular Formula | C7H7NO |
| Wikipedia | 3-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 D A T B m g Q + g J I I E A C o A r B 3 R A C C g C A 1 A i A I 2 C E 4 Z N g I I P r A l Z G E I Y h g g A D I y c c Y A Q A O 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+ | 0.9859 |
| Human Intestinal Absorption | HIA+ | 0.9949 |
| Caco-2 Permeability | Caco2+ | 0.8929 |
| P-glycoprotein Substrate | Non-substrate | 0.7871 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9562 |
| Non-inhibitor | 0.9900 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8228 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8289 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8069 |
| CYP450 2D6 Substrate | Non-substrate | 0.9104 |
| CYP450 3A4 Substrate | Non-substrate | 0.7776 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.8300 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9218 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9436 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8774 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8576 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8577 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8690 |
| Non-inhibitor | 0.9461 | |
| AMES Toxicity | Non AMES toxic | 0.9350 |
| Carcinogens | Non-carcinogens | 0.8650 |
| Fish Toxicity | Low FHMT | 0.7884 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.5104 |
| Honey Bee Toxicity | Low HBT | 0.5000 |
| Biodegradation | Ready biodegradable | 0.8755 |
| Acute Oral Toxicity | II | 0.7602 |
| Carcinogenicity (Three-class) | Non-required | 0.6148 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 0.7013 | LogS |
| Caco-2 Permeability | 1.9484 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.2607 | LD50, mol/kg |
| Fish Toxicity | 2.0454 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.6397 | 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