POLY(BUTADIENE-CO-METHYL METHACRYLATE-CO-STYRENE)
General Information
| Mainterm | POLY(BUTADIENE-CO-METHYL METHACRYLATE-CO-STYRENE) |
| CAS Reg.No.(or other ID) | 25053-09-2 |
| Regnum |
175.105 176.170 176.180 178.3790 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 159991 |
| IUPAC Name | buta-1,3-diene;methyl 2-methylprop-2-enoate;styrene |
| InChI | InChI=1S/C8H8.C5H8O2.C4H6/c1-2-8-6-4-3-5-7-8;1-4(2)5(6)7-3;1-3-4-2/h2-7H,1H2;1H2,2-3H3;3-4H,1-2H2 |
| InChI Key | WWNGFHNQODFIEX-UHFFFAOYSA-N |
| Canonical SMILES | CC(=C)C(=O)OC.C=CC=C.C=CC1=CC=CC=C1 |
| Molecular Formula | C17H22O2 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 258.361 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 4 |
| Complexity | 183.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B 4 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 A 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 E A A M g I J C K A M R C A I A A g 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 | 258.162 |
| Exact Mass | 258.162 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| 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+ | 0.8496 |
| Human Intestinal Absorption | HIA+ | 0.9901 |
| Caco-2 Permeability | Caco2+ | 0.8270 |
| P-glycoprotein Substrate | Non-substrate | 0.6978 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7831 |
| Non-inhibitor | 0.9467 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8614 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6612 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8690 |
| CYP450 2D6 Substrate | Non-substrate | 0.9265 |
| CYP450 3A4 Substrate | Non-substrate | 0.6252 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8148 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9367 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9489 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7918 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8631 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6716 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9385 |
| Non-inhibitor | 0.9754 | |
| AMES Toxicity | Non AMES toxic | 0.9404 |
| Carcinogens | Non-carcinogens | 0.5764 |
| Fish Toxicity | High FHMT | 0.9543 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9763 |
| Honey Bee Toxicity | High HBT | 0.8687 |
| Biodegradation | Ready biodegradable | 0.8257 |
| Acute Oral Toxicity | III | 0.7947 |
| Carcinogenicity (Three-class) | Non-required | 0.7454 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.7348 | LogS |
| Caco-2 Permeability | 1.8475 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.4765 | LD50, mol/kg |
| Fish Toxicity | 0.9252 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.3945 | pIGC50, ug/L |
From admetSAR