POLY(BUTYL METHACRYLATE-CO-DIMETHYLAMINOETHYL METHACRYLATE-CO-METHYL METHACRYLATE)
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | POLY(BUTYL METHACRYLATE-CO-DIMETHYLAMINOETHYL METHACRYLATE-CO-METHYL METHACRYLATE) |
| CAS Reg.No.(or other ID) | 24938-16-7 |
| Regnum |
177.1010 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 107676 |
| IUPAC Name | butyl 2-methylprop-2-enoate;2-(dimethylamino)ethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate |
| InChI | InChI=1S/C8H15NO2.C8H14O2.C5H8O2/c1-7(2)8(10)11-6-5-9(3)4;1-4-5-6-10-8(9)7(2)3;1-4(2)5(6)7-3/h1,5-6H2,2-4H3;2,4-6H2,1,3H3;1H2,2-3H3 |
| InChI Key | NEDGUIRITORSKL-UHFFFAOYSA-N |
| Canonical SMILES | CCCCOC(=O)C(=C)C.CC(=C)C(=O)OC.CC(=C)C(=O)OCCN(C)C |
| Molecular Formula | Poly[(CH2:C(CH3)CO2(CH2)2N(CH3)2)-co-(CH2:C(CH3)CO2CH3)-co-(CH2:C(CH3)CO2(CH2)3CH3)] |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 399.528 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 12 |
| Complexity | 374.0 |
| CACTVS Substructure Key Fingerprint | A A A D c f B 6 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 A A A A A A A A A A A A A H g A A A A A A D A D h g A Y C C A M A B A C I A g D S C A A A A A A A A A A A A A E I A E A C B A A A I Q A D A A A E A A A Q I I 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 A A A A A A = = |
| Topological Polar Surface Area | 82.1 |
| Monoisotopic Mass | 399.262 |
| Exact Mass | 399.262 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 28 |
| 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+ | 0.6183 |
| Human Intestinal Absorption | HIA+ | 0.7897 |
| Caco-2 Permeability | Caco2+ | 0.5978 |
| P-glycoprotein Substrate | Substrate | 0.6431 |
| P-glycoprotein Inhibitor | Inhibitor | 0.6996 |
| Non-inhibitor | 0.8960 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7547 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4947 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8981 |
| CYP450 2D6 Substrate | Non-substrate | 0.7754 |
| CYP450 3A4 Substrate | Substrate | 0.6075 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7044 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8906 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8324 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8577 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7837 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9340 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8052 |
| Non-inhibitor | 0.8405 | |
| AMES Toxicity | AMES toxic | 0.5256 |
| Carcinogens | Carcinogens | 0.5397 |
| Fish Toxicity | High FHMT | 0.8926 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.6165 |
| Honey Bee Toxicity | High HBT | 0.6027 |
| Biodegradation | Ready biodegradable | 0.9367 |
| Acute Oral Toxicity | III | 0.6436 |
| Carcinogenicity (Three-class) | Non-required | 0.5755 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.4748 | LogS |
| Caco-2 Permeability | 0.9191 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9449 | LD50, mol/kg |
| Fish Toxicity | 1.1819 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.1133 | pIGC50, ug/L |
From admetSAR