POLY(ACRYLIC ACID-CO-2-ETHYLHEXYL ACRYLATE-CO-STYRENE)
General Information
| Mainterm | POLY(ACRYLIC ACID-CO-2-ETHYLHEXYL ACRYLATE-CO-STYRENE) |
| CAS Reg.No.(or other ID) | 25085-19-2 |
| Regnum |
175.105 175.320 176.180 177.1010 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 168275 |
| IUPAC Name | 4-ethyl-2-methylideneoctanoic acid;prop-2-enoic acid;styrene |
| InChI | InChI=1S/C11H20O2.C8H8.C3H4O2/c1-4-6-7-10(5-2)8-9(3)11(12)13;1-2-8-6-4-3-5-7-8;1-2-3(4)5/h10H,3-8H2,1-2H3,(H,12,13);2-7H,1H2;2H,1H2,(H,4,5) |
| InChI Key | NZHBQEWIMRRYFF-UHFFFAOYSA-N |
| Canonical SMILES | CCCCC(CC)CC(=C)C(=O)O.C=CC1=CC=CC=C1.C=CC(=O)O |
| Molecular Formula | C22H32O4 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 360.494 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 9 |
| Complexity | 297.0 |
| 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 A m A A y C I A A A 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 D K A E R C A Y A A k g A A I m I e 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 | 74.6 |
| Monoisotopic Mass | 360.23 |
| Exact Mass | 360.23 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 26 |
| 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 | 3 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.6222 |
| Human Intestinal Absorption | HIA+ | 0.9483 |
| Caco-2 Permeability | Caco2+ | 0.6525 |
| P-glycoprotein Substrate | Substrate | 0.6370 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9147 |
| Non-inhibitor | 0.7874 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8959 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7495 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8902 |
| CYP450 2D6 Substrate | Non-substrate | 0.9006 |
| CYP450 3A4 Substrate | Non-substrate | 0.6039 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8268 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8257 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8500 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8709 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.6112 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8694 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8981 |
| Non-inhibitor | 0.9010 | |
| AMES Toxicity | Non AMES toxic | 0.9396 |
| Carcinogens | Non-carcinogens | 0.8406 |
| Fish Toxicity | High FHMT | 0.9992 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9996 |
| Honey Bee Toxicity | High HBT | 0.6646 |
| Biodegradation | Ready biodegradable | 0.8231 |
| Acute Oral Toxicity | III | 0.7150 |
| Carcinogenicity (Three-class) | Non-required | 0.6712 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -4.2645 | LogS |
| Caco-2 Permeability | 0.9149 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9249 | LD50, mol/kg |
| Fish Toxicity | 0.3694 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.4509 | pIGC50, ug/L |
From admetSAR