POLY(2-ETHYLHEXYL ACRYLATE-CO-METHYL METHACRYLATE)
General Information
| Mainterm | POLY(2-ETHYLHEXYL ACRYLATE-CO-METHYL METHACRYLATE) |
| CAS Reg.No.(or other ID) | 25265-15-0 |
| Regnum |
175.105 175.320 176.170 176.180 177.1010 177.1630 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 168341 |
| IUPAC Name | 4-ethyl-2-methylideneoctanoic acid;methyl 2-methylprop-2-enoate |
| InChI | InChI=1S/C11H20O2.C5H8O2/c1-4-6-7-10(5-2)8-9(3)11(12)13;1-4(2)5(6)7-3/h10H,3-8H2,1-2H3,(H,12,13);1H2,2-3H3 |
| InChI Key | ULMABCGICJXLKI-UHFFFAOYSA-N |
| Canonical SMILES | CCCCC(CC)CC(=C)C(=O)O.CC(=C)C(=O)OC |
| Molecular Formula | C16H28O4 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 284.396 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 9 |
| Complexity | 267.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B 4 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 Q C A g A I C C A A A B g C I A g D S C A A A A A A g A A A A A A E A A E g A B B I A I Q A A Q A A E g A A A M I G I y K C 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 | 63.6 |
| Monoisotopic Mass | 284.199 |
| Exact Mass | 284.199 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 20 |
| 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+ | 0.7835 |
| Human Intestinal Absorption | HIA+ | 0.8178 |
| Caco-2 Permeability | Caco2+ | 0.6152 |
| P-glycoprotein Substrate | Substrate | 0.5066 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6762 |
| Inhibitor | 0.7941 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9142 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6855 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8926 |
| CYP450 2D6 Substrate | Non-substrate | 0.8851 |
| CYP450 3A4 Substrate | Non-substrate | 0.5443 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8194 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8200 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9247 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8582 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8080 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9096 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9109 |
| Non-inhibitor | 0.9184 | |
| AMES Toxicity | Non AMES toxic | 0.8097 |
| Carcinogens | Non-carcinogens | 0.6905 |
| Fish Toxicity | High FHMT | 0.9950 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9970 |
| Honey Bee Toxicity | High HBT | 0.8202 |
| Biodegradation | Ready biodegradable | 0.9362 |
| Acute Oral Toxicity | III | 0.5287 |
| Carcinogenicity (Three-class) | Non-required | 0.7231 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.8408 | LogS |
| Caco-2 Permeability | 0.7805 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6345 | LD50, mol/kg |
| Fish Toxicity | 0.5501 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.4854 | pIGC50, ug/L |
From admetSAR