POLY(ACRYLIC ACID-CO-DIVINYLBENZENE)
General Information
| Mainterm | POLY(ACRYLIC ACID-CO-DIVINYLBENZENE) |
| CAS Reg.No.(or other ID) | 9052-45-3 |
| Regnum |
175.105 176.180 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 165769 |
| IUPAC Name | 1,2-bis(ethenyl)benzene;prop-2-enoic acid |
| InChI | InChI=1S/C10H10.C3H4O2/c1-3-9-7-5-6-8-10(9)4-2;1-2-3(4)5/h3-8H,1-2H2;2H,1H2,(H,4,5) |
| InChI Key | TXDYWJDYXZCRAN-UHFFFAOYSA-N |
| Canonical SMILES | C=CC1=CC=CC=C1C=C.C=CC(=O)O |
| Molecular Formula | C13H14O2 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 202.253 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 3 |
| Complexity | 164.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B w 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 C A A A D A C A m A A w 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 A A A M g I J C K A E R C A I A A g g A A I m I c A g I A O g A A A A A A Q A A A A A A A A A C A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 37.3 |
| Monoisotopic Mass | 202.099 |
| Exact Mass | 202.099 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| 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 | 2 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9625 |
| Human Intestinal Absorption | HIA+ | 0.9855 |
| Caco-2 Permeability | Caco2+ | 0.8932 |
| P-glycoprotein Substrate | Non-substrate | 0.8204 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9525 |
| Non-inhibitor | 0.9925 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9089 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5306 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7955 |
| CYP450 2D6 Substrate | Non-substrate | 0.9388 |
| CYP450 3A4 Substrate | Non-substrate | 0.8001 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8593 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9583 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9413 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9254 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9468 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9478 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9629 |
| Non-inhibitor | 0.9859 | |
| AMES Toxicity | Non AMES toxic | 0.9593 |
| Carcinogens | Non-carcinogens | 0.6635 |
| Fish Toxicity | High FHMT | 0.9810 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9650 |
| Honey Bee Toxicity | High HBT | 0.7083 |
| Biodegradation | Ready biodegradable | 0.6359 |
| Acute Oral Toxicity | III | 0.6258 |
| Carcinogenicity (Three-class) | Non-required | 0.8023 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.3444 | LogS |
| Caco-2 Permeability | 1.9053 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0145 | LD50, mol/kg |
| Fish Toxicity | 1.1361 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.0917 | pIGC50, ug/L |
From admetSAR