POLY(CHLOROTRIFLUOROETHYLENE-CO-ETHYLENE)
General Information
| Mainterm | POLY(CHLOROTRIFLUOROETHYLENE-CO-ETHYLENE) |
| CAS Reg.No.(or other ID) | 25101-45-5 |
| Regnum |
177.1380 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 159996 |
| IUPAC Name | 1-chloro-1,2,2-trifluoroethene;ethene |
| InChI | InChI=1S/C2ClF3.C2H4/c3-1(4)2(5)6;1-2/h;1-2H2 |
| InChI Key | CHJAYYWUZLWNSQ-UHFFFAOYSA-N |
| Canonical SMILES | C=C.C(=C(F)Cl)(F)F |
| Molecular Formula | C4H4ClF3 |
| Wikipedia | ECTFE |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 144.521 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 0 |
| Complexity | 72.9 |
| CACTVS Substructure Key Fingerprint | A A A D c Y B g A Y 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 G Q I A A A A A A A K 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 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 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 | 143.995 |
| Exact Mass | 143.995 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 8 |
| 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+ | 0.9711 |
| Human Intestinal Absorption | HIA+ | 0.9950 |
| Caco-2 Permeability | Caco2+ | 0.6537 |
| P-glycoprotein Substrate | Non-substrate | 0.8754 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9077 |
| Non-inhibitor | 0.9831 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9043 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.4395 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8534 |
| CYP450 2D6 Substrate | Non-substrate | 0.8782 |
| CYP450 3A4 Substrate | Non-substrate | 0.6960 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6438 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8083 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9289 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6919 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8353 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7751 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9453 |
| Non-inhibitor | 0.9403 | |
| AMES Toxicity | Non AMES toxic | 0.7625 |
| Carcinogens | Carcinogens | 0.7631 |
| Fish Toxicity | High FHMT | 0.9400 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9581 |
| Honey Bee Toxicity | High HBT | 0.8802 |
| Biodegradation | Not ready biodegradable | 0.9638 |
| Acute Oral Toxicity | II | 0.6887 |
| Carcinogenicity (Three-class) | Non-required | 0.5918 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.2194 | LogS |
| Caco-2 Permeability | 1.5761 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.4273 | LD50, mol/kg |
| Fish Toxicity | 1.0758 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.1952 | pIGC50, ug/L |
From admetSAR