POLY(ETHYLENE-CO-VINYL ACETATE)
General Information
| Mainterm | POLY(ETHYLENE-CO-VINYL ACETATE) |
| CAS Reg.No.(or other ID) | 24937-78-8 |
| Regnum |
175.105 175.300 176.180 177.1200 177.1210 177.1390 178.1005 179.45 177.1350 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 175988 |
| IUPAC Name | ethene;ethenyl acetate |
| InChI | InChI=1S/C4H6O2.C2H4/c1-3-6-4(2)5;1-2/h3H,1H2,2H3;1-2H2 |
| InChI Key | HDERJYVLTPVNRI-UHFFFAOYSA-N |
| Canonical SMILES | CC(=O)OC=C.C=C |
| Molecular Formula | C6H10O2 |
| Wikipedia | ethylene-vinyl acetate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 114.144 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Complexity | 65.9 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g 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 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 C A A A B A C I A A C S C 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 | 26.3 |
| Monoisotopic Mass | 114.068 |
| Exact Mass | 114.068 |
| 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 | 2 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9794 |
| Human Intestinal Absorption | HIA+ | 0.9924 |
| Caco-2 Permeability | Caco2+ | 0.6354 |
| P-glycoprotein Substrate | Non-substrate | 0.8262 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9155 |
| Non-inhibitor | 0.9518 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9300 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4999 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8060 |
| CYP450 2D6 Substrate | Non-substrate | 0.9433 |
| CYP450 3A4 Substrate | Non-substrate | 0.7576 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8332 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9274 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9714 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9202 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9374 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9238 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9644 |
| Non-inhibitor | 0.9860 | |
| AMES Toxicity | Non AMES toxic | 0.9174 |
| Carcinogens | Carcinogens | 0.6715 |
| Fish Toxicity | High FHMT | 0.9382 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.6157 |
| Honey Bee Toxicity | High HBT | 0.8718 |
| Biodegradation | Ready biodegradable | 0.7560 |
| Acute Oral Toxicity | III | 0.7843 |
| Carcinogenicity (Three-class) | Non-required | 0.5626 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.7516 | LogS |
| Caco-2 Permeability | 1.3111 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8702 | LD50, mol/kg |
| Fish Toxicity | 0.3980 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.5046 | pIGC50, ug/L |
From admetSAR