POLYVINYL FORMAL
General Information
| Mainterm | POLYVINYL FORMAL |
| CAS Reg.No.(or other ID) | 9003-33-2 |
| Regnum |
175.105 175.300 176.170 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 165717 |
| IUPAC Name | ethenoxymethoxyethene |
| InChI | InChI=1S/C5H8O2/c1-3-6-5-7-4-2/h3-4H,1-2,5H2 |
| InChI Key | DFFZYNIDEOOVAU-UHFFFAOYSA-N |
| Canonical SMILES | C=COCOC=C |
| Molecular Formula | C5H8O2 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 100.117 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 4 |
| Complexity | 51.1 |
| 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 A A A A A A C g g A M A C A A A B A C A A A A C A A A A C A A A A A A I A A A A A A A Q A A A A A A A g 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 | 18.5 |
| Monoisotopic Mass | 100.052 |
| Exact Mass | 100.052 |
| XLogP3 | None |
| XLogP3-AA | 1.5 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 7 |
| 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 | 1 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9738 |
| Human Intestinal Absorption | HIA+ | 0.9612 |
| Caco-2 Permeability | Caco2+ | 0.6533 |
| P-glycoprotein Substrate | Non-substrate | 0.8851 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9092 |
| Non-inhibitor | 0.8893 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8780 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5286 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8910 |
| CYP450 2D6 Substrate | Non-substrate | 0.9227 |
| CYP450 3A4 Substrate | Non-substrate | 0.7559 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7164 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9003 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9411 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8222 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8838 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7471 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9286 |
| Non-inhibitor | 0.9828 | |
| AMES Toxicity | Non AMES toxic | 0.9249 |
| Carcinogens | Carcinogens | 0.6669 |
| Fish Toxicity | High FHMT | 0.7371 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.6323 |
| Honey Bee Toxicity | High HBT | 0.8676 |
| Biodegradation | Ready biodegradable | 0.8233 |
| Acute Oral Toxicity | II | 0.5193 |
| Carcinogenicity (Three-class) | Warning | 0.4752 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.5389 | LogS |
| Caco-2 Permeability | 1.4169 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.3419 | LD50, mol/kg |
| Fish Toxicity | 0.7205 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.6854 | pIGC50, ug/L |
From admetSAR