2-Acetyl-1-ethylpyrrole
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | 2-Acetyl-1-ethylpyrrole |
| CAS number | 39741-41-8 |
| COE number | 11371 |
| JECFA number | 1305 |
| Flavouring type | substances |
| FL No. | 14.045 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | |
| Reference body | EFSA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 61988 |
| IUPAC Name | 1-(1-ethylpyrrol-2-yl)ethanone |
| InChI | InChI=1S/C8H11NO/c1-3-9-6-4-5-8(9)7(2)10/h4-6H,3H2,1-2H3 |
| InChI Key | HQADRFRTIALOCB-UHFFFAOYSA-N |
| Canonical SMILES | CCN1C=CC=C1C(=O)C |
| Molecular Formula | C8H11NO |
| Wikipedia | 1-ethyl-2-acetyl pyrrole |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 137.182 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 2 |
| Complexity | 133.0 |
| 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 W A A A A A A 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 M M 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 A Q h g g A D I y Y c Y A Q 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 | 22.0 |
| Monoisotopic Mass | 137.084 |
| Exact Mass | 137.084 |
| XLogP3 | None |
| XLogP3-AA | 1.0 |
| 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+ | 0.9949 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.7514 |
| P-glycoprotein Substrate | Non-substrate | 0.7300 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8476 |
| Non-inhibitor | 0.6644 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.6778 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6509 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8274 |
| CYP450 2D6 Substrate | Non-substrate | 0.7480 |
| CYP450 3A4 Substrate | Non-substrate | 0.5863 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5427 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8815 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8753 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.5630 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8965 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.8083 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9295 |
| Non-inhibitor | 0.6526 | |
| AMES Toxicity | Non AMES toxic | 0.6793 |
| Carcinogens | Non-carcinogens | 0.7975 |
| Fish Toxicity | Low FHMT | 0.8709 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.6492 |
| Honey Bee Toxicity | Low HBT | 0.7124 |
| Biodegradation | Ready biodegradable | 0.5376 |
| Acute Oral Toxicity | III | 0.6060 |
| Carcinogenicity (Three-class) | Non-required | 0.4946 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.6649 | LogS |
| Caco-2 Permeability | 1.3279 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.5410 | LD50, mol/kg |
| Fish Toxicity | 1.8697 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.1605 | 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 - Substituted pyrrole - Heteroaromatic compound - Pyrrole - 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