METHYL 2-PYRROLYL KETONE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | METHYL 2-PYRROLYL KETONE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 1072-83-9 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 14079 |
| IUPAC Name | 1-(1H-pyrrol-2-yl)ethanone |
| InChI | InChI=1S/C6H7NO/c1-5(8)6-3-2-4-7-6/h2-4,7H,1H3 |
| InChI Key | IGJQUJNPMOYEJY-UHFFFAOYSA-N |
| Canonical SMILES | CC(=O)C1=CC=CN1 |
| Molecular Formula | C6H7NO |
| Wikipedia | 2-acetylpyrrole |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 109.128 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 1 |
| Complexity | 101.0 |
| 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 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 Q A A A A C A z B l g Q + g J L J k A C o A b R 3 R A C C g C A 3 A i A I 2 a G 4 Z N g I I P L A l b G E A Q h g k 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 | 32.9 |
| Monoisotopic Mass | 109.053 |
| Exact Mass | 109.053 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 8 |
| 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+ | 0.9915 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.6459 |
| P-glycoprotein Substrate | Non-substrate | 0.7951 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9611 |
| Non-inhibitor | 0.9289 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8493 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5403 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7776 |
| CYP450 2D6 Substrate | Non-substrate | 0.8965 |
| CYP450 3A4 Substrate | Non-substrate | 0.7559 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5682 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8857 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9061 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7219 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9753 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6691 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9434 |
| Non-inhibitor | 0.9586 | |
| AMES Toxicity | AMES toxic | 0.5760 |
| Carcinogens | Non-carcinogens | 0.8740 |
| Fish Toxicity | Low FHMT | 0.7860 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.5596 |
| Honey Bee Toxicity | Low HBT | 0.5308 |
| Biodegradation | Ready biodegradable | 0.7651 |
| Acute Oral Toxicity | III | 0.6718 |
| Carcinogenicity (Three-class) | Non-required | 0.5157 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.3390 | LogS |
| Caco-2 Permeability | 1.3398 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.2411 | LD50, mol/kg |
| Fish Toxicity | 2.4955 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.2201 | 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