POLY(ACRYLIC ACID-CO-BUTADIENE-CO-STYRENE)
General Information
| Mainterm | POLY(ACRYLIC ACID-CO-BUTADIENE-CO-STYRENE) |
| CAS Reg.No.(or other ID) | 25085-39-6 |
| Regnum |
175.105 176.170 176.180 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 159992 |
| IUPAC Name | buta-1,3-diene;prop-2-enoic acid;styrene |
| InChI | InChI=1S/C8H8.C4H6.C3H4O2/c1-2-8-6-4-3-5-7-8;1-3-4-2;1-2-3(4)5/h2-7H,1H2;3-4H,1-2H2;2H,1H2,(H,4,5) |
| InChI Key | PLOYJEGLPVCRAJ-UHFFFAOYSA-N |
| Canonical SMILES | C=CC=C.C=CC1=CC=CC=C1.C=CC(=O)O |
| Molecular Formula | C15H18O2 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 230.307 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 3 |
| Complexity | 145.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e 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 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 | 37.3 |
| Monoisotopic Mass | 230.131 |
| Exact Mass | 230.131 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| 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+ | 0.9490 |
| Human Intestinal Absorption | HIA+ | 0.9866 |
| Caco-2 Permeability | Caco2+ | 0.8950 |
| P-glycoprotein Substrate | Non-substrate | 0.8244 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9756 |
| Non-inhibitor | 0.9902 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9081 |
| Distribution | ||
| Subcellular localization | Plasma membrane | 0.5888 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8076 |
| CYP450 2D6 Substrate | Non-substrate | 0.9564 |
| CYP450 3A4 Substrate | Non-substrate | 0.8109 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8734 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9740 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9546 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9483 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9145 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9730 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9619 |
| Non-inhibitor | 0.9896 | |
| AMES Toxicity | Non AMES toxic | 0.9714 |
| Carcinogens | Non-carcinogens | 0.5839 |
| Fish Toxicity | High FHMT | 0.9732 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9689 |
| Honey Bee Toxicity | High HBT | 0.7645 |
| Biodegradation | Ready biodegradable | 0.7263 |
| Acute Oral Toxicity | III | 0.7522 |
| Carcinogenicity (Three-class) | Non-required | 0.7719 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.3730 | LogS |
| Caco-2 Permeability | 1.9072 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9918 | LD50, mol/kg |
| Fish Toxicity | 1.1756 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.1941 | pIGC50, ug/L |
From admetSAR