POLY(ACRYLIC ACID-CO-2-ETHYLHEXYL ACRYLATE-CO-METHYL METHACRYLATE-CO-STYRENE)
General Information
| Mainterm | POLY(ACRYLIC ACID-CO-2-ETHYLHEXYL ACRYLATE-CO-METHYL METHACRYLATE-CO-STYRENE) |
| CAS Reg.No.(or other ID) | 27306-43-0 |
| Regnum |
175.105 175.320 176.170 176.180 177.1010 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 168685 |
| IUPAC Name | 2-ethylhexyl prop-2-enoate;methyl 2-methylprop-2-enoate;prop-2-enoic acid;styrene |
| InChI | InChI=1S/C11H20O2.C8H8.C5H8O2.C3H4O2/c1-4-7-8-10(5-2)9-13-11(12)6-3;1-2-8-6-4-3-5-7-8;1-4(2)5(6)7-3;1-2-3(4)5/h6,10H,3-5,7-9H2,1-2H3;2-7H,1H2;1H2,2-3H3;2H,1H2,(H,4,5) |
| InChI Key | HZPAOIXWRARKJJ-UHFFFAOYSA-N |
| Canonical SMILES | CCCCC(CC)COC(=O)C=C.CC(=C)C(=O)OC.C=CC1=CC=CC=C1.C=CC(=O)O |
| Molecular Formula | C27H40O6 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 460.611 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 12 |
| Complexity | 370.0 |
| CACTVS Substructure Key Fingerprint | A A A D c f 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 w A A A A A A A A A A A B A A A A G g A A C A A A D Q C g m A I y C I A A B g C I A i D S C A A C A A A g A A A I i A E A A M g I J C K A M R C C I A A k g A A I u 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 | 89.9 |
| Monoisotopic Mass | 460.282 |
| Exact Mass | 460.282 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 33 |
| 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 | 4 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.7438 |
| Human Intestinal Absorption | HIA+ | 0.8870 |
| Caco-2 Permeability | Caco2+ | 0.6615 |
| P-glycoprotein Substrate | Substrate | 0.5961 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6618 |
| Inhibitor | 0.6898 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8213 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7744 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8795 |
| CYP450 2D6 Substrate | Non-substrate | 0.8827 |
| CYP450 3A4 Substrate | Substrate | 0.5114 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7261 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7191 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8768 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6921 |
| CYP450 3A4 Inhibitor | Inhibitor | 0.5731 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7777 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8850 |
| Non-inhibitor | 0.8434 | |
| AMES Toxicity | Non AMES toxic | 0.8232 |
| Carcinogens | Non-carcinogens | 0.7917 |
| Fish Toxicity | High FHMT | 0.9976 |
| Tetrahymena Pyriformis Toxicity | High TPT | 1.0000 |
| Honey Bee Toxicity | High HBT | 0.7631 |
| Biodegradation | Ready biodegradable | 0.9165 |
| Acute Oral Toxicity | III | 0.7234 |
| Carcinogenicity (Three-class) | Non-required | 0.6838 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -4.9188 | LogS |
| Caco-2 Permeability | 1.0166 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7328 | LD50, mol/kg |
| Fish Toxicity | 0.3551 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 2.8410 | pIGC50, ug/L |
From admetSAR