METHYL METHACRYLATE-2-ETHYLHEXYL ACRYLATE-ACRYLIC ACID POLYMER
General Information
| Mainterm | METHYL METHACRYLATE-2-ETHYLHEXYL ACRYLATE-ACRYLIC ACID POLYMER |
| CAS Reg.No.(or other ID) | 30705-21-6 |
| Regnum |
175.105 175.300 176.170 176.180 177.1010 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 169189 |
| IUPAC Name | 5-ethyl-2-methylidenenonanoic acid;methyl propanoate;prop-2-enoic acid |
| InChI | InChI=1S/C12H22O2.C4H8O2.C3H4O2/c1-4-6-7-11(5-2)9-8-10(3)12(13)14;1-3-4(5)6-2;1-2-3(4)5/h11H,3-9H2,1-2H3,(H,13,14);3H2,1-2H3;2H,1H2,(H,4,5) |
| InChI Key | JSQXZFNSUCFOGH-UHFFFAOYSA-N |
| Canonical SMILES | CCCCC(CC)CCC(=C)C(=O)O.CCC(=O)OC.C=CC(=O)O |
| Molecular Formula | C19H34O6 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 358.475 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 11 |
| Complexity | 290.0 |
| CACTVS Substructure Key Fingerprint | A A A D c f B 4 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 G g A A C A A A D Q C A g A I C C A A A B g C I A i D S C A A A A A A g A A A I A A E A A E g A B B I A A Q A A Q A A E g A A A E I G I y L C 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 | 101.0 |
| Monoisotopic Mass | 358.236 |
| Exact Mass | 358.236 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 25 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| 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+ | 0.6923 |
| Human Intestinal Absorption | HIA+ | 0.5318 |
| Caco-2 Permeability | Caco2+ | 0.5746 |
| P-glycoprotein Substrate | Substrate | 0.6089 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7924 |
| Inhibitor | 0.6659 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9130 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7223 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8924 |
| CYP450 2D6 Substrate | Non-substrate | 0.8829 |
| CYP450 3A4 Substrate | Substrate | 0.5191 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7373 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8342 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9074 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8490 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.6859 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8770 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9177 |
| Non-inhibitor | 0.8772 | |
| AMES Toxicity | Non AMES toxic | 0.8595 |
| Carcinogens | Non-carcinogens | 0.7531 |
| Fish Toxicity | High FHMT | 0.9912 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9968 |
| Honey Bee Toxicity | High HBT | 0.7744 |
| Biodegradation | Ready biodegradable | 0.8258 |
| Acute Oral Toxicity | IV | 0.4808 |
| Carcinogenicity (Three-class) | Non-required | 0.7338 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.6606 | LogS |
| Caco-2 Permeability | 0.6425 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8747 | LD50, mol/kg |
| Fish Toxicity | 1.0199 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.3730 | pIGC50, ug/L |
From admetSAR