POLY(ETHYLENE-CO-N-METHYLOLACRYLAMIDE-CO-VINYL ACETATE)
General Information
| Mainterm | POLY(ETHYLENE-CO-N-METHYLOLACRYLAMIDE-CO-VINYL ACETATE) |
| CAS Reg.No.(or other ID) | 25951-70-6 |
| Regnum |
175.105 176.170 176.180 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 168448 |
| IUPAC Name | ethene;ethenyl acetate;N-(hydroxymethyl)prop-2-enamide |
| InChI | InChI=1S/C4H7NO2.C4H6O2.C2H4/c1-2-4(7)5-3-6;1-3-6-4(2)5;1-2/h2,6H,1,3H2,(H,5,7);3H,1H2,2H3;1-2H2 |
| InChI Key | ZCOUPKLAVSFOIE-UHFFFAOYSA-N |
| Canonical SMILES | CC(=O)OC=C.C=C.C=CC(=O)NCO |
| Molecular Formula | C10H17NO4 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 215.249 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 4 |
| Complexity | 146.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B y 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 H g A Q C A A A C A C h g A Y C C A L A B g C I A C H S G A C A C A A A A A A I A I A I A E E A E A A A A A A A A A A A E g 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 = = |
| Topological Polar Surface Area | 75.6 |
| Monoisotopic Mass | 215.116 |
| Exact Mass | 215.116 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| 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+ | 0.9816 |
| Human Intestinal Absorption | HIA+ | 0.5386 |
| Caco-2 Permeability | Caco2- | 0.5891 |
| P-glycoprotein Substrate | Non-substrate | 0.7494 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9057 |
| Non-inhibitor | 0.8309 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9269 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7026 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8176 |
| CYP450 2D6 Substrate | Non-substrate | 0.8388 |
| CYP450 3A4 Substrate | Non-substrate | 0.7010 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9191 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8717 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9057 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7861 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.5146 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9683 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9944 |
| Non-inhibitor | 0.9807 | |
| AMES Toxicity | Non AMES toxic | 0.8188 |
| Carcinogens | Non-carcinogens | 0.6654 |
| Fish Toxicity | High FHMT | 0.7892 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9310 |
| Honey Bee Toxicity | Low HBT | 0.5579 |
| Biodegradation | Ready biodegradable | 0.7427 |
| Acute Oral Toxicity | II | 0.4329 |
| Carcinogenicity (Three-class) | Non-required | 0.6705 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.6262 | LogS |
| Caco-2 Permeability | 0.3083 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.3115 | LD50, mol/kg |
| Fish Toxicity | 1.7291 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.8293 | pIGC50, ug/L |
From admetSAR