POLY(ETHYL ACRYLATE-CO-MALEIC ANHYDRIDE-CO-VINYL ACETATE), HYDROLYZED, SODIUM SALT
General Information
| Mainterm | POLY(ETHYL ACRYLATE-CO-MALEIC ANHYDRIDE-CO-VINYL ACETATE), HYDROLYZED, SODIUM SALT |
| CAS Reg.No.(or other ID) | 111560-38-4 |
| Regnum |
176.170 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 57346746 |
| IUPAC Name | ethenyl acetate;ethyl prop-2-enoate;furan-2,5-dione;sodium |
| InChI | InChI=1S/C5H8O2.C4H2O3.C4H6O2.Na/c1-3-5(6)7-4-2;5-3-1-2-4(6)7-3;1-3-6-4(2)5;/h3H,1,4H2,2H3;1-2H;3H,1H2,2H3; |
| InChI Key | AEFMHGISUFGBLA-UHFFFAOYSA-N |
| Canonical SMILES | CCOC(=O)C=C.CC(=O)OC=C.C1=CC(=O)OC1=O.[Na] |
| Molecular Formula | C13H16NaO7 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 307.254 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 5 |
| Complexity | 271.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w O C A A A A A A A A A A A A A A A A A A A Q 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 A A A A C A C g g A I C C A A A B A C I A C D S C A A A C A A A A A A I C A A A A E A A B A A A I A A C E A A A A A A A I Y 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 | 96.0 |
| Monoisotopic Mass | 307.079 |
| Exact Mass | 307.079 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 21 |
| 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 | 4 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9712 |
| Human Intestinal Absorption | HIA+ | 0.9738 |
| Caco-2 Permeability | Caco2+ | 0.5251 |
| P-glycoprotein Substrate | Non-substrate | 0.6905 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6209 |
| Non-inhibitor | 0.8789 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8884 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6175 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8536 |
| CYP450 2D6 Substrate | Non-substrate | 0.8813 |
| CYP450 3A4 Substrate | Non-substrate | 0.6656 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6409 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7776 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9173 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.5988 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7443 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7417 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9704 |
| Non-inhibitor | 0.9807 | |
| AMES Toxicity | Non AMES toxic | 0.5201 |
| Carcinogens | Non-carcinogens | 0.7580 |
| Fish Toxicity | High FHMT | 0.9649 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9871 |
| Honey Bee Toxicity | High HBT | 0.8207 |
| Biodegradation | Ready biodegradable | 0.7673 |
| Acute Oral Toxicity | III | 0.6948 |
| Carcinogenicity (Three-class) | Non-required | 0.6609 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.3026 | LogS |
| Caco-2 Permeability | 0.7219 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.4862 | LD50, mol/kg |
| Fish Toxicity | 0.0679 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.1846 | pIGC50, ug/L |
From admetSAR