2-Acetyl-1-methylpyrrole
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | 2-Acetyl-1-methylpyrrole |
| CAS number | 932-16-1 |
| COE number | 11373 |
| JECFA number | 1306 |
| Flavouring type | substances |
| FL No. | 14.046 |
| 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 | 61240 |
| IUPAC Name | 1-(1-methylpyrrol-2-yl)ethanone |
| InChI | InChI=1S/C7H9NO/c1-6(9)7-4-3-5-8(7)2/h3-5H,1-2H3 |
| InChI Key | NZFLWVDXYUGFAV-UHFFFAOYSA-N |
| Canonical SMILES | CC(=O)C1=CC=CN1C |
| Molecular Formula | C7H9NO |
| Wikipedia | 2-acetyl-N-methylpyrrole |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 123.155 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 1 |
| Complexity | 122.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B i 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 | 123.068 |
| Exact Mass | 123.068 |
| XLogP3 | None |
| XLogP3-AA | 0.7 |
| 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+ | 0.9940 |
| Human Intestinal Absorption | HIA+ | 0.9949 |
| Caco-2 Permeability | Caco2+ | 0.8194 |
| P-glycoprotein Substrate | Non-substrate | 0.8277 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8817 |
| Non-inhibitor | 0.9085 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7557 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6500 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7831 |
| CYP450 2D6 Substrate | Non-substrate | 0.8136 |
| CYP450 3A4 Substrate | Non-substrate | 0.5889 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5670 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9084 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9038 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7117 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9371 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.5854 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9485 |
| Non-inhibitor | 0.8500 | |
| AMES Toxicity | Non AMES toxic | 0.7252 |
| Carcinogens | Non-carcinogens | 0.8949 |
| Fish Toxicity | Low FHMT | 0.8830 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.7986 |
| Honey Bee Toxicity | Low HBT | 0.6918 |
| Biodegradation | Ready biodegradable | 0.7032 |
| Acute Oral Toxicity | III | 0.5245 |
| Carcinogenicity (Three-class) | Non-required | 0.4486 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.5917 | LogS |
| Caco-2 Permeability | 1.4743 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.3435 | LD50, mol/kg |
| Fish Toxicity | 2.0709 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.2556 | 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 - N-methylpyrrole - 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