1-Methylpyrrolidine
General Information
| Chemical name | 1-Methylpyrrolidine |
| CAS number | 120-94-5 |
| Flavouring type | substances |
| FL No. | 14.137 |
| 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 | 8454 |
| IUPAC Name | 1-methylpyrrolidine |
| InChI | InChI=1S/C5H11N/c1-6-4-2-3-5-6/h2-5H2,1H3 |
| InChI Key | AVFZOVWCLRSYKC-UHFFFAOYSA-N |
| Canonical SMILES | CN1CCCC1 |
| Molecular Formula | C5H11N |
| Wikipedia | 1-methylpyrrolidine |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 85.15 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 0 |
| Complexity | 37.2 |
| CACTVS Substructure Key Fingerprint | A A A D c c B i A 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 A A A A A H A A A A A A A C A D B A A Q C A A M A A A A A A A A A A A A A A A A A A A A A A A A I A A A A A A A A g A A E A A A A A A C 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 | 3.2 |
| Monoisotopic Mass | 85.089 |
| Exact Mass | 85.089 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 6 |
| 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+ | 0.9946 |
| Human Intestinal Absorption | HIA+ | 0.9844 |
| Caco-2 Permeability | Caco2+ | 0.7941 |
| P-glycoprotein Substrate | Substrate | 0.5570 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9662 |
| Non-inhibitor | 0.9843 | |
| Renal Organic Cation Transporter | Inhibitor | 0.7018 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.8769 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8365 |
| CYP450 2D6 Substrate | Substrate | 0.5321 |
| CYP450 3A4 Substrate | Non-substrate | 0.5972 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9150 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9081 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8582 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8584 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9931 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9531 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.6289 |
| Non-inhibitor | 0.8455 | |
| AMES Toxicity | Non AMES toxic | 0.7620 |
| Carcinogens | Non-carcinogens | 0.9008 |
| Fish Toxicity | Low FHMT | 0.8435 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.8008 |
| Honey Bee Toxicity | Low HBT | 0.6644 |
| Biodegradation | Ready biodegradable | 0.7846 |
| Acute Oral Toxicity | II | 0.6421 |
| Carcinogenicity (Three-class) | Non-required | 0.5342 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 0.4636 | LogS |
| Caco-2 Permeability | 1.4856 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.5972 | LD50, mol/kg |
| Fish Toxicity | 2.4374 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.4531 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Pyrrolidines |
| Subclass | N-alkylpyrrolidines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | N-alkylpyrrolidines |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | N-alkylpyrrolidine - Tertiary aliphatic amine - Tertiary amine - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Amine - Aliphatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as n-alkylpyrrolidines. These are compounds containing a pyrrolidine moiety that is substituted at the N1-position with an alkyl group. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms. |
From ClassyFire