POLY(ETHYL ACRYLATE-CO-METHACRYLIC ACID-CO-METHYL METHACRYLATE)
General Information
| Mainterm | POLY(ETHYL ACRYLATE-CO-METHACRYLIC ACID-CO-METHYL METHACRYLATE) |
| CAS Reg.No.(or other ID) | 25133-97-5 |
| Regnum |
175.105 175.300 175.320 176.170 176.180 177.1010 178.3790 181.30 175.210 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 168299 |
| IUPAC Name | ethyl prop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid |
| InChI | InChI=1S/2C5H8O2.C4H6O2/c1-4(2)5(6)7-3;1-3-5(6)7-4-2;1-3(2)4(5)6/h1H2,2-3H3;3H,1,4H2,2H3;1H2,2H3,(H,5,6) |
| InChI Key | WRQSVSBTUKVOMY-UHFFFAOYSA-N |
| Canonical SMILES | CCOC(=O)C=C.CC(=C)C(=O)O.CC(=C)C(=O)OC |
| Molecular Formula | C14H22O6 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 286.324 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 6 |
| Complexity | 254.0 |
| 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 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 | 89.9 |
| Monoisotopic Mass | 286.142 |
| Exact Mass | 286.142 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 20 |
| 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+ | 0.6309 |
| Human Intestinal Absorption | HIA+ | 0.7397 |
| Caco-2 Permeability | Caco2+ | 0.5846 |
| P-glycoprotein Substrate | Non-substrate | 0.6530 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7416 |
| Non-inhibitor | 0.7777 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9243 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7881 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8856 |
| CYP450 2D6 Substrate | Non-substrate | 0.9031 |
| CYP450 3A4 Substrate | Non-substrate | 0.5735 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9207 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8507 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9291 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8699 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7363 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9042 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9695 |
| Non-inhibitor | 0.9718 | |
| AMES Toxicity | AMES toxic | 0.5267 |
| Carcinogens | Carcinogens | 0.5644 |
| Fish Toxicity | High FHMT | 0.8679 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8231 |
| Honey Bee Toxicity | High HBT | 0.8659 |
| Biodegradation | Ready biodegradable | 0.9127 |
| Acute Oral Toxicity | IV | 0.4648 |
| Carcinogenicity (Three-class) | Non-required | 0.7311 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.6976 | LogS |
| Caco-2 Permeability | 0.8255 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8175 | LD50, mol/kg |
| Fish Toxicity | 0.9179 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.1574 | pIGC50, ug/L |
From admetSAR