POLYVINYLPYRROLIDONE
Relevant Data
Food Additives Approved by WHO:
Food Additives Approved by European Union:
General Information
| Mainterm | POLYVINYLPYRROLIDONE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 9003-39-8 |
| Regnum |
175.105 175.300 176.170 176.180 176.210 73.1001 73.1 172.210 173.55 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 6917 |
| IUPAC Name | 1-ethenylpyrrolidin-2-one |
| InChI | InChI=1S/C6H9NO/c1-2-7-5-3-4-6(7)8/h2H,1,3-5H2 |
| InChI Key | WHNWPMSKXPGLAX-UHFFFAOYSA-N |
| Canonical SMILES | C=CN1CCCC1=O |
| Molecular Formula | (C6H9NO)n |
| Wikipedia | Polyvinylpyrrolidone |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 111.144 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 1 |
| Complexity | 120.0 |
| 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 A A A A A H g A A A A A A C A D B g A Q A A A M A A A C I A A E W U A A A A A A A A g A I A A E I A A A A A B A A g A A E A A A A B g C A A A A E 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 | 20.3 |
| Monoisotopic Mass | 111.068 |
| Exact Mass | 111.068 |
| 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+ | 0.9975 |
| Human Intestinal Absorption | HIA+ | 0.9867 |
| Caco-2 Permeability | Caco2+ | 0.6353 |
| P-glycoprotein Substrate | Non-substrate | 0.7096 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6767 |
| Non-inhibitor | 0.9765 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.5195 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5378 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8157 |
| CYP450 2D6 Substrate | Non-substrate | 0.7679 |
| CYP450 3A4 Substrate | Substrate | 0.5636 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6533 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6461 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8082 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.5089 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8954 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7806 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9078 |
| Non-inhibitor | 0.9531 | |
| AMES Toxicity | Non AMES toxic | 0.9133 |
| Carcinogens | Non-carcinogens | 0.9309 |
| Fish Toxicity | Low FHMT | 0.7704 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.7696 |
| Honey Bee Toxicity | Low HBT | 0.6573 |
| Biodegradation | Not ready biodegradable | 0.6941 |
| Acute Oral Toxicity | III | 0.7900 |
| Carcinogenicity (Three-class) | Warning | 0.5206 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.3963 | LogS |
| Caco-2 Permeability | 1.5309 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9102 | LD50, mol/kg |
| Fish Toxicity | 1.5863 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.1015 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Pyrrolidines |
| Subclass | Pyrrolidones |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Pyrrolidine-2-ones |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | 2-pyrrolidone - Tertiary carboxylic acid amide - Lactam - Carboxamide group - Azacycle - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aliphatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as pyrrolidine-2-ones. These are pyrrolidines which bear a C=O group at position 2 of the pyrrolidine ring. |
From ClassyFire