POLY(ETHYL METHACRYLATE-CO-METHACRYLIC ACID-CO-VINYL-PYRROLIDONE)
General Information
| Mainterm | POLY(ETHYL METHACRYLATE-CO-METHACRYLIC ACID-CO-VINYL-PYRROLIDONE) |
| CAS Reg.No.(or other ID) | 26589-26-4 |
| Regnum |
175.105 176.180 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 168560 |
| IUPAC Name | 1-ethenylpyrrolidin-2-one;ethyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid |
| InChI | InChI=1S/C6H9NO.C6H10O2.C4H6O2/c1-2-7-5-3-4-6(7)8;1-4-8-6(7)5(2)3;1-3(2)4(5)6/h2H,1,3-5H2;2,4H2,1,3H3;1H2,2H3,(H,5,6) |
| InChI Key | SKZWEROLFVDCDG-UHFFFAOYSA-N |
| Canonical SMILES | CCOC(=O)C(=C)C.CC(=C)C(=O)O.C=CN1CCCC1=O |
| Molecular Formula | C16H25NO5 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 311.378 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 5 |
| Complexity | 308.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B 6 O A A A A A A A A A A A A A A A A A A A A W 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 A C A A A D A D h g A Y C C A M A B g C I A g H W W A A A A A A A A g A I A A E I A E A A B B A A o Q A G Q A A A B g C A M I 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 = = |
| Topological Polar Surface Area | 83.9 |
| Monoisotopic Mass | 311.173 |
| Exact Mass | 311.173 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 22 |
| 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+ | 0.7079 |
| Human Intestinal Absorption | HIA+ | 0.5590 |
| Caco-2 Permeability | Caco2- | 0.5630 |
| P-glycoprotein Substrate | Substrate | 0.5694 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.5065 |
| Non-inhibitor | 0.8912 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7607 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7169 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8610 |
| CYP450 2D6 Substrate | Non-substrate | 0.8125 |
| CYP450 3A4 Substrate | Substrate | 0.6515 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6268 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7105 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8408 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.5891 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.6837 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7294 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9277 |
| Non-inhibitor | 0.8779 | |
| AMES Toxicity | Non AMES toxic | 0.7061 |
| Carcinogens | Non-carcinogens | 0.8782 |
| Fish Toxicity | Low FHMT | 0.5933 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.5068 |
| Honey Bee Toxicity | Low HBT | 0.5201 |
| Biodegradation | Ready biodegradable | 0.7824 |
| Acute Oral Toxicity | III | 0.6775 |
| Carcinogenicity (Three-class) | Non-required | 0.5198 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.0857 | LogS |
| Caco-2 Permeability | 0.5116 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.1542 | LD50, mol/kg |
| Fish Toxicity | 1.3726 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.0119 | pIGC50, ug/L |
From admetSAR