erfluoro-6,6-dihydro-6-iodo-3-oxa-1-hexene
General Information
| Mainterm | erfluoro-6,6-dihydro-6-iodo-3-oxa-1-hexene |
| CAS Reg.No.(or other ID) | 106108-22-9 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 21257258 |
| IUPAC Name | 1,1,2,2-tetrafluoro-3-iodo-1-(1,2,2-trifluoroethenoxy)propane |
| InChI | InChI=1S/C5H2F7IO/c6-2(7)3(8)14-5(11,12)4(9,10)1-13/h1H2 |
| InChI Key | XXRDNYJWRWNIMR-UHFFFAOYSA-N |
| Canonical SMILES | C(C(C(OC(=C(F)F)F)(F)F)(F)F)I |
| Molecular Formula | C5H2F7IO |
| Wikipedia | 3-iodo-1,1,2,2-tetrafluoropropyl trifluorovinyl ether |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 337.963 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 4 |
| Complexity | 234.0 |
| CACTVS Substructure Key Fingerprint | A A A D c Q B g I c A A A g A A A A A A A A A A A A A A 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 w A g A A A A C A C C 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 | 337.904 |
| Exact Mass | 337.904 |
| XLogP3 | None |
| XLogP3-AA | 3.7 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| 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+ | 0.9871 |
| Human Intestinal Absorption | HIA+ | 0.9951 |
| Caco-2 Permeability | Caco2+ | 0.5833 |
| P-glycoprotein Substrate | Non-substrate | 0.8477 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8467 |
| Non-inhibitor | 0.8417 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8972 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7388 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8574 |
| CYP450 2D6 Substrate | Non-substrate | 0.9172 |
| CYP450 3A4 Substrate | Non-substrate | 0.6796 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5320 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7626 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9090 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.5764 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8112 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6576 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9113 |
| Non-inhibitor | 0.8999 | |
| AMES Toxicity | AMES toxic | 0.6752 |
| Carcinogens | Carcinogens | 0.6677 |
| Fish Toxicity | High FHMT | 0.8336 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9986 |
| Honey Bee Toxicity | High HBT | 0.9204 |
| Biodegradation | Not ready biodegradable | 0.9934 |
| Acute Oral Toxicity | II | 0.4323 |
| Carcinogenicity (Three-class) | Non-required | 0.4608 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.9694 | LogS |
| Caco-2 Permeability | 1.2589 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.8258 | LD50, mol/kg |
| Fish Toxicity | 0.5417 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.0761 | pIGC50, ug/L |
From admetSAR