POLY(BUTYL ACRYLATE-CO-STYRENE)
General Information
| Mainterm | POLY(BUTYL ACRYLATE-CO-STYRENE) |
| CAS Reg.No.(or other ID) | 25767-47-9 |
| Regnum |
175.105 175.300 175.320 176.170 176.180 177.1010 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 168422 |
| IUPAC Name | butyl prop-2-enoate;styrene |
| InChI | InChI=1S/C8H8.C7H12O2/c1-2-8-6-4-3-5-7-8;1-3-5-6-9-7(8)4-2/h2-7H,1H2;4H,2-3,5-6H2,1H3 |
| InChI Key | TUZBYYLVVXPEMA-UHFFFAOYSA-N |
| Canonical SMILES | CCCCOC(=O)C=C.C=CC1=CC=CC=C1 |
| Molecular Formula | C15H20O2 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 232.323 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 6 |
| Complexity | 165.0 |
| 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 A A A A D A C g m A I y C I A A B A 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 k g A A I q 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 | 26.3 |
| Monoisotopic Mass | 232.146 |
| Exact Mass | 232.146 |
| 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 | 2 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9773 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.8315 |
| P-glycoprotein Substrate | Non-substrate | 0.6262 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8267 |
| Non-inhibitor | 0.9530 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8071 |
| Distribution | ||
| Subcellular localization | Plasma membrane | 0.6216 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8108 |
| CYP450 2D6 Substrate | Non-substrate | 0.8781 |
| CYP450 3A4 Substrate | Non-substrate | 0.6583 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.8030 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8673 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9102 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.5929 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8134 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6490 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9072 |
| Non-inhibitor | 0.9496 | |
| AMES Toxicity | Non AMES toxic | 0.9328 |
| Carcinogens | Non-carcinogens | 0.6695 |
| Fish Toxicity | High FHMT | 0.9898 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9999 |
| Honey Bee Toxicity | High HBT | 0.7319 |
| Biodegradation | Ready biodegradable | 0.8936 |
| Acute Oral Toxicity | III | 0.9060 |
| Carcinogenicity (Three-class) | Non-required | 0.5448 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.8385 | LogS |
| Caco-2 Permeability | 1.7712 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6937 | LD50, mol/kg |
| Fish Toxicity | 0.0649 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 2.0969 | pIGC50, ug/L |
From admetSAR