POLY(ACRYLIC ACID-CO-ETHYL ACRYLATE-CO-STYRENE)
General Information
| Mainterm | POLY(ACRYLIC ACID-CO-ETHYL ACRYLATE-CO-STYRENE) |
| CAS Reg.No.(or other ID) | 25585-77-7 |
| Regnum |
175.105 176.170 176.180 177.1010 177.2260 178.3790 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 168390 |
| IUPAC Name | ethyl prop-2-enoate;prop-2-enoic acid;styrene |
| InChI | InChI=1S/C8H8.C5H8O2.C3H4O2/c1-2-8-6-4-3-5-7-8;1-3-5(6)7-4-2;1-2-3(4)5/h2-7H,1H2;3H,1,4H2,2H3;2H,1H2,(H,4,5) |
| InChI Key | JESHXKDBDWGKKZ-UHFFFAOYSA-N |
| Canonical SMILES | CCOC(=O)C=C.C=CC1=CC=CC=C1.C=CC(=O)O |
| Molecular Formula | C16H20O4 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 276.332 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 5 |
| Complexity | 200.0 |
| 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 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 A 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 A A A M g I J C K A M R C C I A A g g A A I u I c A g 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 | 63.6 |
| Monoisotopic Mass | 276.136 |
| Exact Mass | 276.136 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 20 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| 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+ | 0.8958 |
| Human Intestinal Absorption | HIA+ | 0.9608 |
| Caco-2 Permeability | Caco2+ | 0.6955 |
| P-glycoprotein Substrate | Non-substrate | 0.6395 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8837 |
| Non-inhibitor | 0.9156 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8996 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8275 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8038 |
| CYP450 2D6 Substrate | Non-substrate | 0.9332 |
| CYP450 3A4 Substrate | Non-substrate | 0.7424 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8403 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6994 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9382 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7995 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7272 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9050 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9657 |
| Non-inhibitor | 0.9805 | |
| AMES Toxicity | Non AMES toxic | 0.8860 |
| Carcinogens | Non-carcinogens | 0.5987 |
| Fish Toxicity | High FHMT | 0.9907 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9992 |
| Honey Bee Toxicity | High HBT | 0.7187 |
| Biodegradation | Ready biodegradable | 0.8218 |
| Acute Oral Toxicity | III | 0.8194 |
| Carcinogenicity (Three-class) | Non-required | 0.7339 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.9688 | LogS |
| Caco-2 Permeability | 0.8584 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.2026 | LD50, mol/kg |
| Fish Toxicity | 0.5676 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.5051 | pIGC50, ug/L |
From admetSAR