POLY(VINYL ACETATE-CO-VINYLPYRROLIDONE)
General Information
| Mainterm | POLY(VINYL ACETATE-CO-VINYLPYRROLIDONE) |
| CAS Reg.No.(or other ID) | 25086-89-9 |
| Regnum |
175.105 176.170 176.180 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 270885 |
| IUPAC Name | ethenyl acetate;1-ethenylpyrrolidin-2-one |
| InChI | InChI=1S/C6H9NO.C4H6O2/c1-2-7-5-3-4-6(7)8;1-3-6-4(2)5/h2H,1,3-5H2;3H,1H2,2H3 |
| InChI Key | FYUWIEKAVLOHSE-UHFFFAOYSA-N |
| Canonical SMILES | CC(=O)OC=C.C=CN1CCCC1=O |
| Molecular Formula | C10H15NO3 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 197.234 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 3 |
| Complexity | 186.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B y M A A A A A A A A A A A A A A A A A A A A W 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 A A A A A C A D h g A Y C C A M A B A C I A A G W W A A A C A A A A g A I A A E I A A A A A B A A g A A E A A A A B g C A A A A E 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 | 46.6 |
| Monoisotopic Mass | 197.105 |
| Exact Mass | 197.105 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| 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+ | 0.9875 |
| Human Intestinal Absorption | HIA+ | 0.9845 |
| Caco-2 Permeability | Caco2+ | 0.5620 |
| P-glycoprotein Substrate | Non-substrate | 0.6340 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.5855 |
| Non-inhibitor | 0.9853 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.6951 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7381 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7795 |
| CYP450 2D6 Substrate | Non-substrate | 0.7835 |
| CYP450 3A4 Substrate | Substrate | 0.5733 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6011 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7257 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8827 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.5266 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8216 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8354 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9506 |
| Non-inhibitor | 0.9662 | |
| AMES Toxicity | Non AMES toxic | 0.8192 |
| Carcinogens | Non-carcinogens | 0.9251 |
| Fish Toxicity | High FHMT | 0.5635 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.7432 |
| Honey Bee Toxicity | Low HBT | 0.6491 |
| Biodegradation | Ready biodegradable | 0.6266 |
| Acute Oral Toxicity | III | 0.6956 |
| Carcinogenicity (Three-class) | Non-required | 0.4888 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.2344 | LogS |
| Caco-2 Permeability | 1.1545 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9313 | LD50, mol/kg |
| Fish Toxicity | 1.2025 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.3769 | pIGC50, ug/L |
From admetSAR