POLY(ETHYLENE-CO-METHACRYLIC ACID)
General Information
| Mainterm | POLY(ETHYLENE-CO-METHACRYLIC ACID) |
| CAS Reg.No.(or other ID) | 25053-53-6 |
| Regnum |
175.105 176.180 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 168263 |
| IUPAC Name | ethene;2-methylprop-2-enoic acid |
| InChI | InChI=1S/C4H6O2.C2H4/c1-3(2)4(5)6;1-2/h1H2,2H3,(H,5,6);1-2H2 |
| InChI Key | XSMJZKTTXZAXHD-UHFFFAOYSA-N |
| Canonical SMILES | CC(=C)C(=O)O.C=C |
| Molecular Formula | C6H10O2 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 114.144 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Complexity | 83.5 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g 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 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 A C A g A A C C A A A A g C I A g D S C A A A A A A A A A A I A A E A A E A A B A A A A Q A A Q A A A A A A A E 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 | 37.3 |
| Monoisotopic Mass | 114.068 |
| Exact Mass | 114.068 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 8 |
| 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 | 2 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.8659 |
| Human Intestinal Absorption | HIA+ | 0.9751 |
| Caco-2 Permeability | Caco2+ | 0.6018 |
| P-glycoprotein Substrate | Non-substrate | 0.7841 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9406 |
| Non-inhibitor | 0.9883 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9285 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5332 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8213 |
| CYP450 2D6 Substrate | Non-substrate | 0.9380 |
| CYP450 3A4 Substrate | Non-substrate | 0.7280 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9545 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9310 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9549 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9488 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9257 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9603 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9519 |
| Non-inhibitor | 0.9842 | |
| AMES Toxicity | Non AMES toxic | 0.9298 |
| Carcinogens | Carcinogens | 0.6284 |
| Fish Toxicity | High FHMT | 0.8081 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9539 |
| Honey Bee Toxicity | High HBT | 0.8552 |
| Biodegradation | Ready biodegradable | 0.9143 |
| Acute Oral Toxicity | III | 0.7689 |
| Carcinogenicity (Three-class) | Non-required | 0.7250 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.4815 | LogS |
| Caco-2 Permeability | 1.3677 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9410 | LD50, mol/kg |
| Fish Toxicity | 1.2451 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.7663 | pIGC50, ug/L |
From admetSAR