2-ACETYL-4-ISOPROPENYLPYRIDINE
Relevant Data
Food Additives Approved in the United States
General Information
| CAS number: | 142896-11-5 |
| JECFA number: | 2153 |
| FEMA number: | 4636 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2012 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Specs Code: | T |
| Report: | TRS 974-JECFA 76 |
| Tox Monograph: | FAS 67 JECFA 76 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 529344 |
| IUPAC Name | 1-(4-prop-1-en-2-ylpyridin-2-yl)ethanone |
| InChI | InChI=1S/C10H11NO/c1-7(2)9-4-5-11-10(6-9)8(3)12/h4-6H,1H2,2-3H3 |
| InChI Key | QGALSOGFUDWZMF-UHFFFAOYSA-N |
| Canonical SMILES | CC(=C)C1=CC(=NC=C1)C(=O)C |
| Molecular Formula | C10H11NO |
| Wikipedia | 2-acetyl-4-isopropenylpyridine |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 161.204 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Complexity | 198.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B 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 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 z B n g Q + g J I I E A C o A 7 R 3 R A C C g C A 3 A i A I 2 C G 4 Z N g I I H L A l b G E I Q h g g A D I y Y c Y i A 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 | 161.084 |
| Exact Mass | 161.084 |
| XLogP3 | None |
| XLogP3-AA | 2.3 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| 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+ | 0.9366 |
| Human Intestinal Absorption | HIA+ | 0.9952 |
| Caco-2 Permeability | Caco2+ | 0.8162 |
| P-glycoprotein Substrate | Non-substrate | 0.6629 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7530 |
| Non-inhibitor | 0.9749 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8269 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5626 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8644 |
| CYP450 2D6 Substrate | Non-substrate | 0.8793 |
| CYP450 3A4 Substrate | Non-substrate | 0.6330 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6455 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8059 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.7934 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.6599 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7184 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5648 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9106 |
| Non-inhibitor | 0.9503 | |
| AMES Toxicity | Non AMES toxic | 0.8441 |
| Carcinogens | Non-carcinogens | 0.8680 |
| Fish Toxicity | Low FHMT | 0.6219 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.6506 |
| Honey Bee Toxicity | High HBT | 0.6200 |
| Biodegradation | Ready biodegradable | 0.5657 |
| Acute Oral Toxicity | III | 0.6990 |
| Carcinogenicity (Three-class) | Non-required | 0.7070 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.8552 | LogS |
| Caco-2 Permeability | 1.8730 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.2538 | LD50, mol/kg |
| Fish Toxicity | 1.4344 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.0604 | 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