Polyvinylimidazole
General Information
| Mainterm | Polyvinylimidazole |
| CAS Reg.No.(or other ID) | 25232-42-2 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 66171 |
| IUPAC Name | 1-ethenylimidazole |
| InChI | InChI=1S/C5H6N2/c1-2-7-4-3-6-5-7/h2-5H,1H2 |
| InChI Key | OSSNTDFYBPYIEC-UHFFFAOYSA-N |
| Canonical SMILES | C=CN1C=CN=C1 |
| Molecular Formula | C5H6N2 |
| Wikipedia | N-vinylimidazole |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 94.117 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 1 |
| Complexity | 70.5 |
| CACTVS Substructure Key Fingerprint | A A A D c Y B j 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 B g A A A H A A A A A A A A A D B A g Q t k B c M E A C g A B A n Z A A A g C 0 R E q A J Q A A Y M A C A S A A A C A A Q A A A I A A I 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 = = |
| Topological Polar Surface Area | 17.8 |
| Monoisotopic Mass | 94.053 |
| Exact Mass | 94.053 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 7 |
| 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+ | 0.9804 |
| Human Intestinal Absorption | HIA+ | 0.9397 |
| Caco-2 Permeability | Caco2+ | 0.5856 |
| P-glycoprotein Substrate | Non-substrate | 0.7275 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8583 |
| Non-inhibitor | 0.9355 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7267 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4592 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8371 |
| CYP450 2D6 Substrate | Non-substrate | 0.8748 |
| CYP450 3A4 Substrate | Non-substrate | 0.7974 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7111 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8422 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8252 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7253 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.6467 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.6931 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8714 |
| Non-inhibitor | 0.9224 | |
| AMES Toxicity | Non AMES toxic | 0.7381 |
| Carcinogens | Non-carcinogens | 0.8771 |
| Fish Toxicity | High FHMT | 0.7569 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8051 |
| Honey Bee Toxicity | Low HBT | 0.6242 |
| Biodegradation | Not ready biodegradable | 0.7965 |
| Acute Oral Toxicity | III | 0.5922 |
| Carcinogenicity (Three-class) | Warning | 0.5311 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.5597 | LogS |
| Caco-2 Permeability | 1.4113 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.4918 | LD50, mol/kg |
| Fish Toxicity | 0.4531 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.3681 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Azoles |
| Subclass | Imidazoles |
| Intermediate Tree Nodes | Substituted imidazoles |
| Direct Parent | N-substituted imidazoles |
| Alternative Parents | |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | N-substituted imidazole - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as n-substituted imidazoles. These are heterocyclic compounds containing an imidazole ring substituted at position 1. |
From ClassyFire