POLY(ACRYLIC ACID-CO-VINYL ACETATE)
General Information
| Mainterm | POLY(ACRYLIC ACID-CO-VINYL ACETATE) |
| CAS Reg.No.(or other ID) | 24980-58-3 |
| Regnum |
175.105 176.170 176.180 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 168232 |
| IUPAC Name | ethenyl acetate;prop-2-enoic acid |
| InChI | InChI=1S/C4H6O2.C3H4O2/c1-3-6-4(2)5;1-2-3(4)5/h3H,1H2,2H3;2H,1H2,(H,4,5) |
| InChI Key | CYKDLUMZOVATFT-UHFFFAOYSA-N |
| Canonical SMILES | CC(=O)OC=C.C=CC(=O)O |
| Molecular Formula | C7H10O4 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 158.153 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 3 |
| Complexity | 122.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g 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 C A A A A A A I A A A A A E A A B A A A A A A A A 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 | 63.6 |
| Monoisotopic Mass | 158.058 |
| Exact Mass | 158.058 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| 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+ | 0.9514 |
| Human Intestinal Absorption | HIA+ | 0.8558 |
| Caco-2 Permeability | Caco2- | 0.5913 |
| P-glycoprotein Substrate | Non-substrate | 0.7635 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9256 |
| Non-inhibitor | 0.9351 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9493 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7972 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7886 |
| CYP450 2D6 Substrate | Non-substrate | 0.9371 |
| CYP450 3A4 Substrate | Non-substrate | 0.7577 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9509 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9234 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9602 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9468 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8429 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9858 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9779 |
| Non-inhibitor | 0.9874 | |
| AMES Toxicity | Non AMES toxic | 0.8738 |
| Carcinogens | Carcinogens | 0.5524 |
| Fish Toxicity | High FHMT | 0.9658 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.8327 |
| Honey Bee Toxicity | High HBT | 0.8026 |
| Biodegradation | Ready biodegradable | 0.7567 |
| Acute Oral Toxicity | III | 0.3474 |
| Carcinogenicity (Three-class) | Non-required | 0.7169 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.6938 | LogS |
| Caco-2 Permeability | 0.4469 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.3986 | LD50, mol/kg |
| Fish Toxicity | 0.1621 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.1688 | pIGC50, ug/L |
From admetSAR