POLY(2-ETHYLHEXYL ACRYLATE-CO-METHYL ACRYLATE)
General Information
| Mainterm | POLY(2-ETHYLHEXYL ACRYLATE-CO-METHYL ACRYLATE) |
| CAS Reg.No.(or other ID) | 28554-24-7 |
| Regnum |
175.105 175.320 176.170 176.180 177.1010 177.1630 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 168820 |
| IUPAC Name | 2-ethylhexyl prop-2-enoate;methyl prop-2-enoate |
| InChI | InChI=1S/C11H20O2.C4H6O2/c1-4-7-8-10(5-2)9-13-11(12)6-3;1-3-4(5)6-2/h6,10H,3-5,7-9H2,1-2H3;3H,1H2,2H3 |
| InChI Key | GLCLVABDAUAHHJ-UHFFFAOYSA-N |
| Canonical SMILES | CCCCC(CC)COC(=O)C=C.COC(=O)C=C |
| Molecular Formula | C15H26O4 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 270.369 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 10 |
| Complexity | 218.0 |
| 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 Q C g g A I C C A A A B A C I A C D S C A A A A A A A A A A I A A A A A E A A B A I A I A A C A A A E A A A A I I G A w A A 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 = = |
| Topological Polar Surface Area | 52.6 |
| Monoisotopic Mass | 270.183 |
| Exact Mass | 270.183 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| 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+ | 0.9494 |
| Human Intestinal Absorption | HIA+ | 0.9391 |
| Caco-2 Permeability | Caco2+ | 0.6606 |
| P-glycoprotein Substrate | Non-substrate | 0.6047 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6676 |
| Inhibitor | 0.7468 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8866 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7142 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8762 |
| CYP450 2D6 Substrate | Non-substrate | 0.8780 |
| CYP450 3A4 Substrate | Non-substrate | 0.5625 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7780 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8451 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9325 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8636 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7514 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8477 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9368 |
| Non-inhibitor | 0.9214 | |
| AMES Toxicity | Non AMES toxic | 0.8876 |
| Carcinogens | Non-carcinogens | 0.5551 |
| Fish Toxicity | High FHMT | 0.9963 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9984 |
| Honey Bee Toxicity | High HBT | 0.7797 |
| Biodegradation | Ready biodegradable | 0.8634 |
| Acute Oral Toxicity | IV | 0.5129 |
| Carcinogenicity (Three-class) | Non-required | 0.7099 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.5993 | LogS |
| Caco-2 Permeability | 0.8635 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5728 | LD50, mol/kg |
| Fish Toxicity | -0.0866 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 2.1993 | pIGC50, ug/L |
From admetSAR