POLY(ETHYL ACRYLATE-CO-METHACRYLAMIDE-CO-METHYL METHACRYLATE)
General Information
| Mainterm | POLY(ETHYL ACRYLATE-CO-METHACRYLAMIDE-CO-METHYL METHACRYLATE) |
| CAS Reg.No.(or other ID) | 30394-86-6 |
| Regnum |
177.1010 177.1630 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 169155 |
| IUPAC Name | ethyl prop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enamide |
| InChI | InChI=1S/2C5H8O2.C4H7NO/c1-4(2)5(6)7-3;1-3-5(6)7-4-2;1-3(2)4(5)6/h1H2,2-3H3;3H,1,4H2,2H3;1H2,2H3,(H2,5,6) |
| InChI Key | WNHTUTLKXSFQBE-UHFFFAOYSA-N |
| Canonical SMILES | CCOC(=O)C=C.CC(=C)C(=O)N.CC(=C)C(=O)OC |
| Molecular Formula | C14H23NO5 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 285.34 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 6 |
| Complexity | 256.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B y 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 Q A A A A D A C h g A I C C A B A B A C I A i H S G A C A A A A A A A A I A A E A A E A A B A A A I Q A C A A A A A A A A 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 | 95.7 |
| Monoisotopic Mass | 285.158 |
| Exact Mass | 285.158 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 20 |
| 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+ | 0.8860 |
| Human Intestinal Absorption | HIA+ | 0.8840 |
| Caco-2 Permeability | Caco2+ | 0.5866 |
| P-glycoprotein Substrate | Non-substrate | 0.7879 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7297 |
| Non-inhibitor | 0.9231 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9407 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6040 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.9211 |
| CYP450 2D6 Substrate | Non-substrate | 0.8401 |
| CYP450 3A4 Substrate | Non-substrate | 0.5000 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7691 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8052 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9099 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7553 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.6343 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8686 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9951 |
| Non-inhibitor | 0.9721 | |
| AMES Toxicity | AMES toxic | 0.5526 |
| Carcinogens | Non-carcinogens | 0.5882 |
| Fish Toxicity | Low FHMT | 0.5522 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.8188 |
| Honey Bee Toxicity | High HBT | 0.7028 |
| Biodegradation | Ready biodegradable | 0.8891 |
| Acute Oral Toxicity | III | 0.5591 |
| Carcinogenicity (Three-class) | Non-required | 0.5274 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.3410 | LogS |
| Caco-2 Permeability | 0.8554 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.1060 | LD50, mol/kg |
| Fish Toxicity | 1.2474 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.5866 | pIGC50, ug/L |
From admetSAR