2-ACETYL-4-ISOPROPYLPYRIDINE
Relevant Data
Food Additives Approved in the United States
General Information
| CAS number: | 142896-09-1 |
| JECFA number: | 2155 |
| FEMA number: | 4638 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2012 |
| Specs Code: | N |
| Comments: | No safety concern at current levels of intake when used as a flavouring agent |
| Report: | TRS 974-JECFA 76 |
| Tox Monograph: | FAS 67 JECFA 76 |
| Specification: | Compendium of FAO food additive specifications |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 529345 |
| IUPAC Name | 1-(4-propan-2-ylpyridin-2-yl)ethanone |
| InChI | InChI=1S/C10H13NO/c1-7(2)9-4-5-11-10(6-9)8(3)12/h4-7H,1-3H3 |
| InChI Key | BWJDKYNJXZATRV-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)C1=CC(=NC=C1)C(=O)C |
| Molecular Formula | C10H13NO |
| Wikipedia | 2-acetyl-4-isopropylpyridine |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 163.22 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Complexity | 165.0 |
| 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 Q 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 E A O g 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 | 163.1 |
| Exact Mass | 163.1 |
| XLogP3 | None |
| XLogP3-AA | 2.0 |
| 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+ | 0.9752 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.8542 |
| P-glycoprotein Substrate | Non-substrate | 0.7392 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9216 |
| Non-inhibitor | 0.9784 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8785 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7651 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8030 |
| CYP450 2D6 Substrate | Non-substrate | 0.8354 |
| CYP450 3A4 Substrate | Non-substrate | 0.6181 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6330 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9739 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8849 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7768 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8939 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8556 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9652 |
| Non-inhibitor | 0.9389 | |
| AMES Toxicity | Non AMES toxic | 0.9183 |
| Carcinogens | Non-carcinogens | 0.8711 |
| Fish Toxicity | Low FHMT | 0.8355 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.8092 |
| Honey Bee Toxicity | High HBT | 0.5469 |
| Biodegradation | Not ready biodegradable | 0.5247 |
| Acute Oral Toxicity | III | 0.7389 |
| Carcinogenicity (Three-class) | Non-required | 0.6738 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.7750 | LogS |
| Caco-2 Permeability | 1.9163 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0620 | LD50, mol/kg |
| Fish Toxicity | 2.1056 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.2304 | 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