ETHYL METHACRYLATE-METHACRYLIC POLYMER
General Information
| Mainterm | ETHYL METHACRYLATE-METHACRYLIC POLYMER |
| CAS Reg.No.(or other ID) | 28572-98-7 |
| Regnum |
175.105 176.170 176.180 177.1010 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 168821 |
| IUPAC Name | ethyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid |
| InChI | InChI=1S/C6H10O2.C4H6O2/c1-4-8-6(7)5(2)3;1-3(2)4(5)6/h2,4H2,1,3H3;1H2,2H3,(H,5,6) |
| InChI Key | SENKOTRUJLHKFM-UHFFFAOYSA-N |
| Canonical SMILES | CCOC(=O)C(=C)C.CC(=C)C(=O)O |
| 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 | 4 |
| Complexity | 189.0 |
| 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 A A A A A A A A A A E A A E A A B A A A I Q A C Q A A A A A A A M 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 | 2 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.8042 |
| Human Intestinal Absorption | HIA+ | 0.7883 |
| Caco-2 Permeability | Caco2+ | 0.5656 |
| P-glycoprotein Substrate | Non-substrate | 0.6555 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7321 |
| Non-inhibitor | 0.8035 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9294 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7432 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8862 |
| CYP450 2D6 Substrate | Non-substrate | 0.9057 |
| CYP450 3A4 Substrate | Non-substrate | 0.5622 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9090 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8378 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9183 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8745 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.6461 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8614 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9706 |
| Non-inhibitor | 0.9526 | |
| AMES Toxicity | Non AMES toxic | 0.6690 |
| Carcinogens | Carcinogens | 0.6092 |
| Fish Toxicity | High FHMT | 0.8775 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7956 |
| Honey Bee Toxicity | High HBT | 0.8502 |
| Biodegradation | Ready biodegradable | 0.9326 |
| Acute Oral Toxicity | III | 0.5805 |
| Carcinogenicity (Three-class) | Non-required | 0.6851 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.3043 | LogS |
| Caco-2 Permeability | 0.6640 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7707 | LD50, mol/kg |
| Fish Toxicity | 0.8029 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.0680 | pIGC50, ug/L |
From admetSAR