ETHYL ACRYLATE-METHACRYLIC ACID COPOLYMER
General Information
| Mainterm | ETHYL ACRYLATE-METHACRYLIC ACID COPOLYMER |
| CAS Reg.No.(or other ID) | 25212-88-8 |
| Regnum |
175.105 175.300 175.320 176.170 176.180 177.1010 178.3790 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 107665 |
| IUPAC Name | ethyl prop-2-enoate;2-methylprop-2-enoic acid |
| InChI | InChI=1S/C5H8O2.C4H6O2/c1-3-5(6)7-4-2;1-3(2)4(5)6/h3H,1,4H2,2H3;1H2,2H3,(H,5,6) |
| InChI Key | GDCRSXZBSIRSFR-UHFFFAOYSA-N |
| Canonical SMILES | CCOC(=O)C=C.CC(=C)C(=O)O |
| Molecular Formula | C9H14O4 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 186.207 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 4 |
| Complexity | 160.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c 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 i D S C A A A A A A A A A A I 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 | 186.089 |
| Exact Mass | 186.089 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| 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+ | 0.7496 |
| Human Intestinal Absorption | HIA+ | 0.8494 |
| Caco-2 Permeability | Caco2+ | 0.5611 |
| P-glycoprotein Substrate | Non-substrate | 0.6522 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8130 |
| Non-inhibitor | 0.9285 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9271 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8101 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8868 |
| CYP450 2D6 Substrate | Non-substrate | 0.9154 |
| CYP450 3A4 Substrate | Non-substrate | 0.6311 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9198 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8140 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9151 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8636 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7376 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8909 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9717 |
| Non-inhibitor | 0.9721 | |
| AMES Toxicity | Non AMES toxic | 0.7561 |
| Carcinogens | Carcinogens | 0.5903 |
| Fish Toxicity | High FHMT | 0.9175 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.6250 |
| Honey Bee Toxicity | High HBT | 0.8443 |
| Biodegradation | Ready biodegradable | 0.9520 |
| Acute Oral Toxicity | III | 0.4528 |
| Carcinogenicity (Three-class) | Non-required | 0.7312 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.7963 | LogS |
| Caco-2 Permeability | 0.6398 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6720 | LD50, mol/kg |
| Fish Toxicity | 0.6406 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.1026 | pIGC50, ug/L |
From admetSAR