2-PROPIONYLPYRROLINE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | 2-PROPIONYLPYRROLINE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 133447-37-7 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 529251 |
| IUPAC Name | 1-(3,4-dihydro-2H-pyrrol-5-yl)propan-1-one |
| InChI | InChI=1S/C7H11NO/c1-2-7(9)6-4-3-5-8-6/h2-5H2,1H3 |
| InChI Key | OVNCGQSYSSYBPO-UHFFFAOYSA-N |
| Canonical SMILES | CCC(=O)C1=NCCC1 |
| Molecular Formula | C7H11NO |
| Wikipedia | 2-propionylpyrroline |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 125.171 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Complexity | 149.0 |
| 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 Q A A A A A A A A A A A A A A A A A A A A A A H g A A A A A A C A z B g A Q C A A I A A A A o A Y A w B A A A A A A A A A A A A A E w A A A A A B I A g A A A A A A A A A A A A A E Y g 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 | 29.4 |
| Monoisotopic Mass | 125.084 |
| Exact Mass | 125.084 |
| 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+ | 0.9837 |
| Human Intestinal Absorption | HIA+ | 0.9951 |
| Caco-2 Permeability | Caco2+ | 0.5930 |
| P-glycoprotein Substrate | Non-substrate | 0.5826 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8289 |
| Non-inhibitor | 0.7153 | |
| Renal Organic Cation Transporter | Inhibitor | 0.6384 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5710 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8295 |
| CYP450 2D6 Substrate | Non-substrate | 0.6950 |
| CYP450 3A4 Substrate | Non-substrate | 0.5974 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5174 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8737 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.7758 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7803 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9551 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7549 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7431 |
| Non-inhibitor | 0.8776 | |
| AMES Toxicity | Non AMES toxic | 0.7928 |
| Carcinogens | Non-carcinogens | 0.8220 |
| Fish Toxicity | Low FHMT | 0.9637 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.6364 |
| Honey Bee Toxicity | Low HBT | 0.6141 |
| Biodegradation | Not ready biodegradable | 0.8774 |
| Acute Oral Toxicity | III | 0.6841 |
| Carcinogenicity (Three-class) | Non-required | 0.6438 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.7542 | LogS |
| Caco-2 Permeability | 0.9631 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.3334 | LD50, mol/kg |
| Fish Toxicity | 2.3137 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.2532 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Pyrrolines |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Pyrrolines |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | Pyrroline - Ketimine - Ketone - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Azacycle - Carbonyl group - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Imine - Hydrocarbon derivative - Organic oxide - Aliphatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as pyrrolines. These are compounds containing a pyrroline ring, which is a five-member unsaturated aliphatic ring with one nitrogen atom and four carbon atoms. |
From ClassyFire