POLY(METHYL ACRYLATE-CO-VINYL CHLORIDE)
General Information
| Mainterm | POLY(METHYL ACRYLATE-CO-VINYL CHLORIDE) |
| CAS Reg.No.(or other ID) | 25035-98-7 |
| Regnum |
175.105 176.170 176.180 177.1010 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 168249 |
| IUPAC Name | chloroethene;methyl prop-2-enoate |
| InChI | InChI=1S/C4H6O2.C2H3Cl/c1-3-4(5)6-2;1-2-3/h3H,1H2,2H3;2H,1H2 |
| InChI Key | BGMUGLZGAAEBFU-UHFFFAOYSA-N |
| Canonical SMILES | COC(=O)C=C.C=CCl |
| Molecular Formula | C6H9ClO2 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 148.586 |
| 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 g 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 C A O A g E 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 | 148.029 |
| Exact Mass | 148.029 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| 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+ | 0.9739 |
| Human Intestinal Absorption | HIA+ | 0.9959 |
| Caco-2 Permeability | Caco2+ | 0.6285 |
| P-glycoprotein Substrate | Non-substrate | 0.8531 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9460 |
| Non-inhibitor | 0.9530 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9223 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6266 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7734 |
| CYP450 2D6 Substrate | Non-substrate | 0.9318 |
| CYP450 3A4 Substrate | Non-substrate | 0.6811 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7074 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8798 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9573 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7918 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9146 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9383 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9624 |
| Non-inhibitor | 0.9849 | |
| AMES Toxicity | AMES toxic | 0.7979 |
| Carcinogens | Carcinogens | 0.7295 |
| Fish Toxicity | High FHMT | 0.9362 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8839 |
| Honey Bee Toxicity | High HBT | 0.8748 |
| Biodegradation | Not ready biodegradable | 0.5754 |
| Acute Oral Toxicity | II | 0.6742 |
| Carcinogenicity (Three-class) | Non-required | 0.5479 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.6221 | LogS |
| Caco-2 Permeability | 1.3644 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.6952 | LD50, mol/kg |
| Fish Toxicity | 0.3009 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.4579 | pIGC50, ug/L |
From admetSAR