PERFLUORO-2-PHENOXYPROPYL VINYL ETHER
General Information
| Mainterm | PERFLUORO-2-PHENOXYPROPYL VINYL ETHER |
| CAS Reg.No.(or other ID) | 24520-19-2 |
| Regnum |
177.2400 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 90525 |
| IUPAC Name | 1,2,3,4,5-pentafluoro-6-[1,1,1,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propan-2-yl]oxybenzene |
| InChI | InChI=1S/C11F14O2/c12-1-2(13)4(15)6(5(16)3(1)14)26-9(20,10(21,22)23)11(24,25)27-8(19)7(17)18 |
| InChI Key | QYMQYPBAGDZNMY-UHFFFAOYSA-N |
| Canonical SMILES | C1(=C(C(=C(C(=C1F)F)F)F)F)OC(C(OC(=C(F)F)F)(F)F)(C(F)(F)F)F |
| Molecular Formula | C11F14O2 |
| Wikipedia | pentafluoro(1,2,2-trifluoro-2-((trifluorovinyl)oxy)-1-(trifluoromethyl)ethoxy)benzene |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 430.097 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 16 |
| Rotatable Bond Count | 5 |
| Complexity | 544.0 |
| CACTVS Substructure Key Fingerprint | A A A D c Q B w M 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 w A A A A A A A A A A A B A A A A C w A A A A A A C A Q A k B g A B o A A B A C A A A B A A A A C C A A g I A A A i A A E C I g N J i K E M B q C O C C k w B E K q A e A Q A A A A A A A A A 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 | 429.967 |
| Exact Mass | 429.967 |
| XLogP3 | None |
| XLogP3-AA | 5.6 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 27 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| 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+ | 0.9623 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.7285 |
| P-glycoprotein Substrate | Non-substrate | 0.7508 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.5937 |
| Non-inhibitor | 0.9436 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8877 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8766 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8749 |
| CYP450 2D6 Substrate | Non-substrate | 0.8554 |
| CYP450 3A4 Substrate | Non-substrate | 0.5970 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6608 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6164 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8604 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.7897 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.6994 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.7115 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8707 |
| Non-inhibitor | 0.8712 | |
| AMES Toxicity | Non AMES toxic | 0.7707 |
| Carcinogens | Non-carcinogens | 0.8057 |
| Fish Toxicity | High FHMT | 0.9452 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9993 |
| Honey Bee Toxicity | High HBT | 0.8863 |
| Biodegradation | Not ready biodegradable | 0.9163 |
| Acute Oral Toxicity | III | 0.6971 |
| Carcinogenicity (Three-class) | Non-required | 0.4829 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -4.2567 | LogS |
| Caco-2 Permeability | 1.6315 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.3683 | LD50, mol/kg |
| Fish Toxicity | 0.1219 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.6138 | pIGC50, ug/L |
From admetSAR