POLYVINYL METHYL ETHER
General Information
| Mainterm | POLYVINYL METHYL ETHER |
| CAS Reg.No.(or other ID) | 9003-09-2 |
| Regnum |
175.105 177.1680 176.1632 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 7861 |
| IUPAC Name | methoxyethene |
| InChI | InChI=1S/C3H6O/c1-3-4-2/h3H,1H2,2H3 |
| InChI Key | XJRBAMWJDBPFIM-UHFFFAOYSA-N |
| Canonical SMILES | COC=C |
| Molecular Formula | C3H6O |
| Wikipedia | methyl vinyl ether |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 58.08 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 1 |
| Complexity | 17.2 |
| CACTVS Substructure Key Fingerprint | A A A D c Y B A I 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 G g A A A A A A A A C g g A I C A A A A B A C A A A A C A A A A C A A A A A A I 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 A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 9.2 |
| Monoisotopic Mass | 58.042 |
| Exact Mass | 58.042 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 4 |
| 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+ | 0.9740 |
| Human Intestinal Absorption | HIA+ | 0.9886 |
| Caco-2 Permeability | Caco2+ | 0.7302 |
| P-glycoprotein Substrate | Non-substrate | 0.8044 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9072 |
| Non-inhibitor | 0.9261 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9010 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.3797 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8137 |
| CYP450 2D6 Substrate | Non-substrate | 0.9330 |
| CYP450 3A4 Substrate | Non-substrate | 0.7408 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8061 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9362 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9639 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8754 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9755 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8481 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9155 |
| Non-inhibitor | 0.9763 | |
| AMES Toxicity | Non AMES toxic | 0.8053 |
| Carcinogens | Carcinogens | 0.6718 |
| Fish Toxicity | High FHMT | 0.8709 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.7545 |
| Honey Bee Toxicity | High HBT | 0.8840 |
| Biodegradation | Not ready biodegradable | 0.6644 |
| Acute Oral Toxicity | III | 0.7866 |
| Carcinogenicity (Three-class) | Non-required | 0.5194 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.1915 | LogS |
| Caco-2 Permeability | 1.4596 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6437 | LD50, mol/kg |
| Fish Toxicity | 1.4659 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.2061 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Organooxygen compounds |
| Alternative Parents |
|
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Hydrocarbon derivative - Organooxygen compound - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as organooxygen compounds. These are organic compounds containing a bond between a carbon atom and an oxygen atom. |
From ClassyFire