POLY(ETHYL METHACRYLATE-CO-METHYL METHACRYLATE)
General Information
| Mainterm | POLY(ETHYL METHACRYLATE-CO-METHYL METHACRYLATE) |
| CAS Reg.No.(or other ID) | 25685-29-4 |
| Regnum |
175.105 175.300 176.170 176.180 177.1010 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 161501 |
| IUPAC Name | ethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate |
| InChI | InChI=1S/C6H10O2.C5H8O2/c1-4-8-6(7)5(2)3;1-4(2)5(6)7-3/h2,4H2,1,3H3;1H2,2-3H3 |
| InChI Key | WCMINAGIRMRVHT-UHFFFAOYSA-N |
| Canonical SMILES | CCOC(=O)C(=C)C.CC(=C)C(=O)OC |
| Molecular Formula | C11H18O4 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 214.261 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 5 |
| Complexity | 199.0 |
| 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 A A A A D A C g g A I C C A A A B A 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 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 | 52.6 |
| Monoisotopic Mass | 214.121 |
| Exact Mass | 214.121 |
| 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 | 2 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.8051 |
| Human Intestinal Absorption | HIA+ | 0.8814 |
| Caco-2 Permeability | Caco2+ | 0.6045 |
| P-glycoprotein Substrate | Non-substrate | 0.6763 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.5826 |
| Non-inhibitor | 0.7002 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9110 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7190 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.9074 |
| CYP450 2D6 Substrate | Non-substrate | 0.8985 |
| CYP450 3A4 Substrate | Non-substrate | 0.5228 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8615 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8542 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9362 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8382 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7546 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7236 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9644 |
| Non-inhibitor | 0.9584 | |
| AMES Toxicity | Non AMES toxic | 0.5091 |
| Carcinogens | Carcinogens | 0.5875 |
| Fish Toxicity | High FHMT | 0.8686 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.5727 |
| Honey Bee Toxicity | High HBT | 0.8668 |
| Biodegradation | Ready biodegradable | 0.9496 |
| Acute Oral Toxicity | IV | 0.4438 |
| Carcinogenicity (Three-class) | Non-required | 0.6758 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.1091 | LogS |
| Caco-2 Permeability | 0.8925 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7180 | LD50, mol/kg |
| Fish Toxicity | 0.6078 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.3146 | pIGC50, ug/L |
From admetSAR