ETHYL ACRYLATE AND METHYLACRYLATE COPOLYMERS OF ITACONIC ACID OR METHACRYLIC ACID
General Information
| Mainterm | ETHYL ACRYLATE AND METHYLACRYLATE COPOLYMERS OF ITACONIC ACID OR METHACRYLIC ACID |
| CAS Reg.No.(or other ID) | 24980-96-9 |
| Regnum |
175.105 176.170 176.180 177.1010 181.30 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 168233 |
| IUPAC Name | ethyl prop-2-enoate;2-methylidenebutanedioic acid;methyl 2-methylprop-2-enoate |
| InChI | InChI=1S/C5H6O4.2C5H8O2/c1-3(5(8)9)2-4(6)7;1-4(2)5(6)7-3;1-3-5(6)7-4-2/h1-2H2,(H,6,7)(H,8,9);1H2,2-3H3;3H,1,4H2,2H3 |
| InChI Key | VUUAVLBOFWERGO-UHFFFAOYSA-N |
| Canonical SMILES | CCOC(=O)C=C.CC(=C)C(=O)OC.C=C(CC(=O)O)C(=O)O |
| Molecular Formula | C15H22O8 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 330.333 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 8 |
| Complexity | 329.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w P 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 g A A A I A A E A A E g A B B A A I Q A C Q A A E Q A A A M I B D 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 | 127.0 |
| Monoisotopic Mass | 330.131 |
| Exact Mass | 330.131 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 23 |
| 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- | 0.6125 |
| Human Intestinal Absorption | HIA+ | 0.7330 |
| Caco-2 Permeability | Caco2- | 0.5265 |
| P-glycoprotein Substrate | Non-substrate | 0.5179 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7464 |
| Non-inhibitor | 0.9051 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9459 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7819 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.9111 |
| CYP450 2D6 Substrate | Non-substrate | 0.8904 |
| CYP450 3A4 Substrate | Non-substrate | 0.5649 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9271 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8871 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9158 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8949 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7551 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9446 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9785 |
| Non-inhibitor | 0.9474 | |
| AMES Toxicity | Non AMES toxic | 0.6521 |
| Carcinogens | Non-carcinogens | 0.6494 |
| Fish Toxicity | High FHMT | 0.8244 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8459 |
| Honey Bee Toxicity | High HBT | 0.8081 |
| Biodegradation | Ready biodegradable | 0.8749 |
| Acute Oral Toxicity | III | 0.6207 |
| Carcinogenicity (Three-class) | Non-required | 0.7413 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.8436 | LogS |
| Caco-2 Permeability | 0.5894 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9952 | LD50, mol/kg |
| Fish Toxicity | 1.6048 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.2061 | pIGC50, ug/L |
From admetSAR