POLYVINYLIDENE FLUORIDE
General Information
| Mainterm | POLYVINYLIDENE FLUORIDE |
| CAS Reg.No.(or other ID) | 24937-79-9 |
| Regnum |
177.2910 177.1520 177.2510 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 6369 |
| IUPAC Name | 1,1-difluoroethene |
| InChI | InChI=1S/C2H2F2/c1-2(3)4/h1H2 |
| InChI Key | BQCIDUSAKPWEOX-UHFFFAOYSA-N |
| Canonical SMILES | C=C(F)F |
| Molecular Formula | C2H2F2 |
| Wikipedia | polyvinylidene fluoride |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 64.035 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 0 |
| Complexity | 27.0 |
| CACTVS Substructure Key Fingerprint | A A A D c Q B A A 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 A A A A A A G Q A A A A A A A A C A A B A A A A A A A A C A A A A C 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 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 | 0.0 |
| Monoisotopic Mass | 64.012 |
| Exact Mass | 64.012 |
| XLogP3 | None |
| XLogP3-AA | 1.3 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 4 |
| 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+ | 0.9717 |
| Human Intestinal Absorption | HIA+ | 0.9899 |
| Caco-2 Permeability | Caco2+ | 0.6714 |
| P-glycoprotein Substrate | Non-substrate | 0.8653 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8856 |
| Non-inhibitor | 0.9770 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9071 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.4777 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8783 |
| CYP450 2D6 Substrate | Non-substrate | 0.8873 |
| CYP450 3A4 Substrate | Non-substrate | 0.7334 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6698 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8298 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9358 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7726 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8190 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7883 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9642 |
| Non-inhibitor | 0.9437 | |
| AMES Toxicity | Non AMES toxic | 0.7429 |
| Carcinogens | Carcinogens | 0.7182 |
| Fish Toxicity | High FHMT | 0.9279 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9661 |
| Honey Bee Toxicity | High HBT | 0.8746 |
| Biodegradation | Not ready biodegradable | 0.9566 |
| Acute Oral Toxicity | II | 0.5000 |
| Carcinogenicity (Three-class) | Non-required | 0.5205 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.9852 | LogS |
| Caco-2 Permeability | 1.6225 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.6364 | LD50, mol/kg |
| Fish Toxicity | 0.7248 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.1233 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Ketene acetals |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Ketene acetals |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Ketene acetal or derivatives - Fluoroalkene - Haloalkene - Vinyl halide - Vinyl fluoride - Hydrofluorocarbon - Hydrocarbon derivative - Organofluoride - Organohalogen compound - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as ketene acetals. These are organic compounds comprising the ketene acetal functional group, with the general structure XC(Y)=C(R3)R4 (R1,R2=H, alkyl, aryl; X,Y=any hetero atom). |
From ClassyFire