PERFLUORO(PROPYLVINYL ETHER)-TETRAFLUOROETHYLENE COPOLYMER
General Information
| Mainterm | PERFLUORO(PROPYLVINYL ETHER)-TETRAFLUOROETHYLENE COPOLYMER |
| CAS Reg.No.(or other ID) | 26655-00-5 |
| Regnum |
177.1550 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 168577 |
| IUPAC Name | 1,1,1,2,2,3,3-heptafluoro-3-(1,2,2-trifluoroethenoxy)propane;1,1,2,2-tetrafluoroethene |
| InChI | InChI=1S/C5F10O.C2F4/c6-1(7)2(8)16-5(14,15)3(9,10)4(11,12)13;3-1(4)2(5)6 |
| InChI Key | XQWJXSCYGRKTKW-UHFFFAOYSA-N |
| Canonical SMILES | C(=C(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F.C(=C(F)F)(F)F |
| Molecular Formula | C7F14O |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 366.054 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 15 |
| Rotatable Bond Count | 3 |
| Complexity | 340.0 |
| CACTVS Substructure Key Fingerprint | A A A D c Q B g I 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 C w A A A A A A C A A A g B A A A A A A B A C A A A A A 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 = = |
| Topological Polar Surface Area | 9.2 |
| Monoisotopic Mass | 365.973 |
| Exact Mass | 365.973 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 22 |
| 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+ | 0.9862 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.5978 |
| P-glycoprotein Substrate | Non-substrate | 0.8551 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8843 |
| Non-inhibitor | 0.9099 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9289 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6381 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8689 |
| CYP450 2D6 Substrate | Non-substrate | 0.9405 |
| CYP450 3A4 Substrate | Non-substrate | 0.7091 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6270 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7837 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9303 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6313 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8648 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7413 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9502 |
| Non-inhibitor | 0.9139 | |
| AMES Toxicity | Non AMES toxic | 0.8094 |
| Carcinogens | Carcinogens | 0.6848 |
| Fish Toxicity | High FHMT | 0.8555 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9905 |
| Honey Bee Toxicity | High HBT | 0.9296 |
| Biodegradation | Not ready biodegradable | 0.9654 |
| Acute Oral Toxicity | III | 0.6963 |
| Carcinogenicity (Three-class) | Non-required | 0.4563 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.3541 | LogS |
| Caco-2 Permeability | 1.3205 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.1838 | LD50, mol/kg |
| Fish Toxicity | 0.7138 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.9377 | pIGC50, ug/L |
From admetSAR