POLY(METHYL ACRYLATE-CO-VINYLIDENE CHLORIDE)
General Information
| Mainterm | POLY(METHYL ACRYLATE-CO-VINYLIDENE CHLORIDE) |
| CAS Reg.No.(or other ID) | 25038-72-6 |
| Regnum |
175.105 175.320 176.170 176.180 177.1010 175.360 175.365 177.1200 177.1630 178.1005 179.45 177.1990 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 168255 |
| IUPAC Name | 1,1-dichloroethene;methyl prop-2-enoate |
| InChI | InChI=1S/C4H6O2.C2H2Cl2/c1-3-4(5)6-2;1-2(3)4/h3H,1H2,2H3;1H2 |
| InChI Key | WJGVWFOXHWYCHL-UHFFFAOYSA-N |
| Canonical SMILES | COC(=O)C=C.C=C(Cl)Cl |
| Molecular Formula | C6H8Cl2O2 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 183.028 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Complexity | 93.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g M A A G 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 C A K A g I I C C A A A B A C I A C D S C A A A A A A A A A A I A A A A A E A A B A A A I A A A A A A A A A A A I 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 = = |
| Topological Polar Surface Area | 26.3 |
| Monoisotopic Mass | 181.99 |
| Exact Mass | 181.99 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| 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+ | 0.9563 |
| Human Intestinal Absorption | HIA+ | 0.9927 |
| Caco-2 Permeability | Caco2+ | 0.5922 |
| P-glycoprotein Substrate | Non-substrate | 0.8402 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9156 |
| Non-inhibitor | 0.9701 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9167 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6715 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8146 |
| CYP450 2D6 Substrate | Non-substrate | 0.9392 |
| CYP450 3A4 Substrate | Non-substrate | 0.6338 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6969 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8269 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9453 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7146 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8703 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8928 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9639 |
| Non-inhibitor | 0.9736 | |
| AMES Toxicity | AMES toxic | 0.8659 |
| Carcinogens | Carcinogens | 0.6671 |
| Fish Toxicity | High FHMT | 0.9485 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9347 |
| Honey Bee Toxicity | High HBT | 0.8918 |
| Biodegradation | Not ready biodegradable | 0.6528 |
| Acute Oral Toxicity | II | 0.7465 |
| Carcinogenicity (Three-class) | Non-required | 0.5487 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.7787 | LogS |
| Caco-2 Permeability | 1.3199 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 3.0884 | LD50, mol/kg |
| Fish Toxicity | 0.7971 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.6245 | pIGC50, ug/L |
From admetSAR