POLY(ETHYLENE-CO-VINYL ACETATE-CO-VINYL CHLORIDE)
General Information
| Mainterm | POLY(ETHYLENE-CO-VINYL ACETATE-CO-VINYL CHLORIDE) |
| CAS Reg.No.(or other ID) | 25085-46-5 |
| Regnum |
175.105 176.180 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 168279 |
| IUPAC Name | chloroethene;ethene;ethenyl acetate |
| InChI | InChI=1S/C4H6O2.C2H3Cl.C2H4/c1-3-6-4(2)5;1-2-3;1-2/h3H,1H2,2H3;2H,1H2;1-2H2 |
| InChI Key | ZSBRYDJXHOFQMW-UHFFFAOYSA-N |
| Canonical SMILES | CC(=O)OC=C.C=C.C=CCl |
| Molecular Formula | C8H13ClO2 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 176.64 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Complexity | 76.2 |
| CACTVS Substructure Key Fingerprint | A A A D c c B w M 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 A A A A A A G g I A A A A A A A O g g E 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 | 176.06 |
| Exact Mass | 176.06 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| 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 | 3 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9810 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.6200 |
| P-glycoprotein Substrate | Non-substrate | 0.8550 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9435 |
| Non-inhibitor | 0.9665 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9334 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6187 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7644 |
| CYP450 2D6 Substrate | Non-substrate | 0.9383 |
| CYP450 3A4 Substrate | Non-substrate | 0.7012 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7026 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8596 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9509 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7800 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8600 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9281 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9623 |
| Non-inhibitor | 0.9829 | |
| AMES Toxicity | AMES toxic | 0.7875 |
| Carcinogens | Carcinogens | 0.7820 |
| Fish Toxicity | High FHMT | 0.9600 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8381 |
| Honey Bee Toxicity | High HBT | 0.8751 |
| Biodegradation | Not ready biodegradable | 0.5907 |
| Acute Oral Toxicity | III | 0.6783 |
| Carcinogenicity (Three-class) | Non-required | 0.5131 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.0040 | LogS |
| Caco-2 Permeability | 1.2897 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.3313 | LD50, mol/kg |
| Fish Toxicity | -0.2240 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.1444 | pIGC50, ug/L |
From admetSAR