poly(vinyl acetate-vinyl alcohol
General Information
| Mainterm | poly(vinyl acetate-vinyl alcohol |
| CAS Reg.No.(or other ID) | 25213-24-5 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 22146182 |
| IUPAC Name | ethenol;ethenyl acetate |
| InChI | InChI=1S/C4H6O2.C2H4O/c1-3-6-4(2)5;1-2-3/h3H,1H2,2H3;2-3H,1H2 |
| InChI Key | CALWOYBZYFNRDN-UHFFFAOYSA-N |
| Canonical SMILES | CC(=O)OC=C.C=CO |
| Molecular Formula | C6H10O3 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 130.143 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 2 |
| Complexity | 76.2 |
| 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 A A C g g A I C C A A A B g C I A A C S C A A A C A A A A A A I A A A A 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 A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 46.5 |
| Monoisotopic Mass | 130.063 |
| Exact Mass | 130.063 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| 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+ | 0.9425 |
| Human Intestinal Absorption | HIA+ | 0.9750 |
| Caco-2 Permeability | Caco2+ | 0.5287 |
| P-glycoprotein Substrate | Non-substrate | 0.7826 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9416 |
| Non-inhibitor | 0.9559 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9419 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6643 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7778 |
| CYP450 2D6 Substrate | Non-substrate | 0.9453 |
| CYP450 3A4 Substrate | Non-substrate | 0.7749 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9324 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9429 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9695 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9531 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8966 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9746 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9804 |
| Non-inhibitor | 0.9856 | |
| AMES Toxicity | Non AMES toxic | 0.9385 |
| Carcinogens | Carcinogens | 0.6248 |
| Fish Toxicity | High FHMT | 0.9234 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.7854 |
| Honey Bee Toxicity | High HBT | 0.8468 |
| Biodegradation | Ready biodegradable | 0.6321 |
| Acute Oral Toxicity | III | 0.6863 |
| Carcinogenicity (Three-class) | Non-required | 0.6684 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.8284 | LogS |
| Caco-2 Permeability | 0.9464 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9465 | LD50, mol/kg |
| Fish Toxicity | 0.8502 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.5072 | pIGC50, ug/L |
From admetSAR