1-PYRROLINE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | 1-PYRROLINE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 5724-81-2 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 79803 |
| IUPAC Name | 3,4-dihydro-2H-pyrrole |
| InChI | InChI=1S/C4H7N/c1-2-4-5-3-1/h3H,1-2,4H2 |
| InChI Key | ZVJHJDDKYZXRJI-UHFFFAOYSA-N |
| Canonical SMILES | C1CC=NC1 |
| Molecular Formula | C4H7N |
| Wikipedia | Pyr1 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 69.107 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 0 |
| Complexity | 47.6 |
| CACTVS Substructure Key Fingerprint | A A A D c Y B i A 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 A A A A A A A C A D B A A Q A A A I A A A A g A B A h B A A A A A A A A A A A A A A w A A A A A A A A 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 A A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 12.4 |
| Monoisotopic Mass | 69.058 |
| Exact Mass | 69.058 |
| XLogP3 | None |
| XLogP3-AA | -0.3 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 5 |
| 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+ | 0.9857 |
| Human Intestinal Absorption | HIA+ | 0.9680 |
| Caco-2 Permeability | Caco2+ | 0.6434 |
| P-glycoprotein Substrate | Non-substrate | 0.7098 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9800 |
| Non-inhibitor | 0.9648 | |
| Renal Organic Cation Transporter | Inhibitor | 0.6955 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5272 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8599 |
| CYP450 2D6 Substrate | Non-substrate | 0.6074 |
| CYP450 3A4 Substrate | Non-substrate | 0.7185 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5208 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9059 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.7883 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8731 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9716 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8133 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8455 |
| Non-inhibitor | 0.9486 | |
| AMES Toxicity | Non AMES toxic | 0.8002 |
| Carcinogens | Non-carcinogens | 0.8392 |
| Fish Toxicity | Low FHMT | 0.9436 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.5645 |
| Honey Bee Toxicity | High HBT | 0.5130 |
| Biodegradation | Not ready biodegradable | 0.7233 |
| Acute Oral Toxicity | II | 0.5876 |
| Carcinogenicity (Three-class) | Non-required | 0.5334 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 0.3024 | LogS |
| Caco-2 Permeability | 1.4039 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.5471 | LD50, mol/kg |
| Fish Toxicity | 2.7812 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.2581 | 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 - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Imine - 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