POLY(1,1-DIFLUOROETHENE-CO-HEXAFLUOROPROPENE-CO-TETRAFLUOROETHENE)
General Information
| Mainterm | POLY(1,1-DIFLUOROETHENE-CO-HEXAFLUOROPROPENE-CO-TETRAFLUOROETHENE) |
| CAS Reg.No.(or other ID) | 25190-89-0 |
| Regnum |
177.2600 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 168318 |
| IUPAC Name | 1,1-difluoroethene;1,1,2,3,3,3-hexafluoroprop-1-ene;1,1,2,2-tetrafluoroethene |
| InChI | InChI=1S/C3F6.C2F4.C2H2F2/c4-1(2(5)6)3(7,8)9;3-1(4)2(5)6;1-2(3)4/h;;1H2 |
| InChI Key | XHGMOUXCWNPJHF-UHFFFAOYSA-N |
| Canonical SMILES | C=C(F)F.C(=C(F)F)(C(F)(F)F)F.C(=C(F)F)(F)F |
| Molecular Formula | C7H2F12 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 314.074 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 12 |
| Rotatable Bond Count | 0 |
| Complexity | 208.0 |
| CACTVS Substructure Key Fingerprint | A A A D c Q B g 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 G Q A A A A A A C A C A A B A A A A A A A A C A A A B 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 | 313.996 |
| Exact Mass | 313.996 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| 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 | 3 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9792 |
| Human Intestinal Absorption | HIA+ | 0.9927 |
| Caco-2 Permeability | Caco2+ | 0.6130 |
| P-glycoprotein Substrate | Non-substrate | 0.8595 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8816 |
| Non-inhibitor | 0.9461 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9165 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5116 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8863 |
| CYP450 2D6 Substrate | Non-substrate | 0.7852 |
| CYP450 3A4 Substrate | Non-substrate | 0.7065 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6722 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8060 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9363 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7275 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7892 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8155 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9630 |
| Non-inhibitor | 0.9258 | |
| AMES Toxicity | Non AMES toxic | 0.8713 |
| Carcinogens | Carcinogens | 0.6590 |
| Fish Toxicity | High FHMT | 0.9511 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9955 |
| Honey Bee Toxicity | High HBT | 0.9034 |
| Biodegradation | Not ready biodegradable | 0.9746 |
| Acute Oral Toxicity | III | 0.5034 |
| Carcinogenicity (Three-class) | Non-required | 0.5494 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.7627 | LogS |
| Caco-2 Permeability | 1.5180 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.4111 | LD50, mol/kg |
| Fish Toxicity | 0.6392 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.5844 | pIGC50, ug/L |
From admetSAR