POLY(ACRYLIC ACID-CO-ETHYL ACRYLATE CO-METHYL ACRYLATE)
General Information
| Mainterm | POLY(ACRYLIC ACID-CO-ETHYL ACRYLATE CO-METHYL ACRYLATE) |
| CAS Reg.No.(or other ID) | 28261-93-0 |
| Regnum |
175.105 175.320 176.170 177.1010 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 168778 |
| IUPAC Name | ethyl prop-2-enoate;methyl prop-2-enoate;prop-2-enoic acid |
| InChI | InChI=1S/C5H8O2.C4H6O2.C3H4O2/c1-3-5(6)7-4-2;1-3-4(5)6-2;1-2-3(4)5/h3H,1,4H2,2H3;3H,1H2,2H3;2H,1H2,(H,4,5) |
| InChI Key | QNMCEMBOYBPUAM-UHFFFAOYSA-N |
| Canonical SMILES | CCOC(=O)C=C.COC(=O)C=C.C=CC(=O)O |
| Molecular Formula | C12H18O6 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 258.27 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 6 |
| Complexity | 198.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w 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 C A C g g A I C C A A A B g C I A C D S C A A A A A A A A A A I A A A A A E A A B A A A I A A C A A A A A A A A M 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 | 89.9 |
| Monoisotopic Mass | 258.11 |
| Exact Mass | 258.11 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| 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+ | 0.8806 |
| Human Intestinal Absorption | HIA+ | 0.8069 |
| Caco-2 Permeability | Caco2+ | 0.5847 |
| P-glycoprotein Substrate | Non-substrate | 0.7176 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8917 |
| Non-inhibitor | 0.8357 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9303 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8180 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8563 |
| CYP450 2D6 Substrate | Non-substrate | 0.9174 |
| CYP450 3A4 Substrate | Non-substrate | 0.6834 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9381 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9040 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9527 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9120 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7851 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9572 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9825 |
| Non-inhibitor | 0.9824 | |
| AMES Toxicity | Non AMES toxic | 0.7965 |
| Carcinogens | Carcinogens | 0.5628 |
| Fish Toxicity | High FHMT | 0.9255 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8415 |
| Honey Bee Toxicity | High HBT | 0.8000 |
| Biodegradation | Ready biodegradable | 0.8391 |
| Acute Oral Toxicity | III | 0.5308 |
| Carcinogenicity (Three-class) | Non-required | 0.7804 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.1521 | LogS |
| Caco-2 Permeability | 0.7156 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0888 | LD50, mol/kg |
| Fish Toxicity | 1.0516 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.2771 | pIGC50, ug/L |
From admetSAR