POLY(2-ETHYLHEXYL ACRYLATE-CO-STYRENE)
General Information
| Mainterm | POLY(2-ETHYLHEXYL ACRYLATE-CO-STYRENE) |
| CAS Reg.No.(or other ID) | 25153-46-2 |
| Regnum |
175.105 175.320 176.170 176.180 177.1010 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 168313 |
| IUPAC Name | 2-ethylhexyl prop-2-enoate;styrene |
| InChI | InChI=1S/C11H20O2.C8H8/c1-4-7-8-10(5-2)9-13-11(12)6-3;1-2-8-6-4-3-5-7-8/h6,10H,3-5,7-9H2,1-2H3;2-7H,1H2 |
| InChI Key | NLELMFKBXZLTNC-UHFFFAOYSA-N |
| Canonical SMILES | CCCCC(CC)COC(=O)C=C.C=CC1=CC=CC=C1 |
| Molecular Formula | C19H28O2 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 288.431 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 9 |
| Complexity | 220.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B 4 M 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 w A A A A A A A A A A A B A A A A G g A A A A A A D Q C g m A I y C I A A B A C I A i D S C A A C A A A g A A A I i A A A A M g I J C K A M R C C I A A k g A A I q I e 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 | 26.3 |
| Monoisotopic Mass | 288.209 |
| Exact Mass | 288.209 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 21 |
| 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+ | 0.9813 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.8210 |
| P-glycoprotein Substrate | Non-substrate | 0.5721 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8234 |
| Non-inhibitor | 0.6413 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7909 |
| Distribution | ||
| Subcellular localization | Plasma membrane | 0.5051 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8557 |
| CYP450 2D6 Substrate | Non-substrate | 0.8587 |
| CYP450 3A4 Substrate | Non-substrate | 0.6245 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6016 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8556 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8479 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7271 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8002 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5338 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8912 |
| Non-inhibitor | 0.8510 | |
| AMES Toxicity | Non AMES toxic | 0.9400 |
| Carcinogens | Non-carcinogens | 0.6657 |
| Fish Toxicity | High FHMT | 0.9986 |
| Tetrahymena Pyriformis Toxicity | High TPT | 1.0000 |
| Honey Bee Toxicity | High HBT | 0.7292 |
| Biodegradation | Ready biodegradable | 0.7486 |
| Acute Oral Toxicity | III | 0.8627 |
| Carcinogenicity (Three-class) | Non-required | 0.5926 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -4.9050 | LogS |
| Caco-2 Permeability | 1.5493 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8140 | LD50, mol/kg |
| Fish Toxicity | -0.3347 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 2.6219 | pIGC50, ug/L |
From admetSAR