POLY(ETHYLENE-CO-METHACRYLIC ACID-CO-VINYL ACETATE)
General Information
| Mainterm | POLY(ETHYLENE-CO-METHACRYLIC ACID-CO-VINYL ACETATE) |
| CAS Reg.No.(or other ID) | 26375-31-5 |
| Regnum |
175.105 176.180 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 168529 |
| IUPAC Name | ethene;ethenyl acetate;2-methylprop-2-enoic acid |
| InChI | InChI=1S/2C4H6O2.C2H4/c1-3-6-4(2)5;1-3(2)4(5)6;1-2/h3H,1H2,2H3;1H2,2H3,(H,5,6);1-2H2 |
| InChI Key | AXICFBPWRAFPRV-UHFFFAOYSA-N |
| Canonical SMILES | CC(=C)C(=O)O.CC(=O)OC=C.C=C |
| Molecular Formula | C10H16O4 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 200.234 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 3 |
| Complexity | 150.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w O 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 C A A A D A C g g A I C C A A A B g C I A g D S C A A A C A A A A A A I A A E A A E A A B A A A A Q A A Q A A A A A A A E 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 | 63.6 |
| Monoisotopic Mass | 200.105 |
| Exact Mass | 200.105 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| 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+ | 0.8274 |
| Human Intestinal Absorption | HIA+ | 0.7714 |
| Caco-2 Permeability | Caco2- | 0.5153 |
| P-glycoprotein Substrate | Non-substrate | 0.7010 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8360 |
| Non-inhibitor | 0.9458 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9426 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7930 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8639 |
| CYP450 2D6 Substrate | Non-substrate | 0.9269 |
| CYP450 3A4 Substrate | Non-substrate | 0.6582 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9522 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8970 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9317 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9028 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8243 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9541 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9736 |
| Non-inhibitor | 0.9789 | |
| AMES Toxicity | Non AMES toxic | 0.7345 |
| Carcinogens | Carcinogens | 0.5710 |
| Fish Toxicity | High FHMT | 0.9359 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9049 |
| Honey Bee Toxicity | High HBT | 0.8562 |
| Biodegradation | Ready biodegradable | 0.8819 |
| Acute Oral Toxicity | III | 0.3743 |
| Carcinogenicity (Three-class) | Non-required | 0.7474 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.8917 | LogS |
| Caco-2 Permeability | 0.6251 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8698 | LD50, mol/kg |
| Fish Toxicity | 0.4029 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.6163 | pIGC50, ug/L |
From admetSAR