POLY(ETHYLENE OXIDE-CO-TRIOXANE)
General Information
| Mainterm | POLY(ETHYLENE OXIDE-CO-TRIOXANE) |
| CAS Reg.No.(or other ID) | 24969-25-3 |
| Regnum |
177.2470 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 168229 |
| IUPAC Name | oxirane;1,3,5-trioxane |
| InChI | InChI=1S/C3H6O3.C2H4O/c1-4-2-6-3-5-1;1-2-3-1/h1-3H2;1-2H2 |
| InChI Key | RKXIOPGUWPDYMW-UHFFFAOYSA-N |
| Canonical SMILES | C1CO1.C1OCOCO1 |
| Molecular Formula | C5H10O4 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 134.131 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 0 |
| Complexity | 31.8 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g O A A A A A A A A A A A A A A A E g A A A A A A A A A k A A A A A A A A A A A A A A A A G g A A A A A A A A C g g A M A C A A A B 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 Q A A A A 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 A A A A A A A A = = |
| Topological Polar Surface Area | 40.2 |
| Monoisotopic Mass | 134.058 |
| Exact Mass | 134.058 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| 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+ | 0.9255 |
| Human Intestinal Absorption | HIA+ | 0.9128 |
| Caco-2 Permeability | Caco2+ | 0.5700 |
| P-glycoprotein Substrate | Non-substrate | 0.7567 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9644 |
| Non-inhibitor | 0.9938 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8335 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5632 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.9038 |
| CYP450 2D6 Substrate | Non-substrate | 0.8532 |
| CYP450 3A4 Substrate | Non-substrate | 0.7750 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8058 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8921 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8861 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7081 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8652 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9336 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8884 |
| Non-inhibitor | 0.9865 | |
| AMES Toxicity | AMES toxic | 0.6017 |
| Carcinogens | Non-carcinogens | 0.8535 |
| Fish Toxicity | Low FHMT | 0.9322 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.5538 |
| Honey Bee Toxicity | High HBT | 0.6649 |
| Biodegradation | Ready biodegradable | 0.5491 |
| Acute Oral Toxicity | III | 0.6942 |
| Carcinogenicity (Three-class) | Non-required | 0.5751 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.0780 | LogS |
| Caco-2 Permeability | 1.2967 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.3390 | LD50, mol/kg |
| Fish Toxicity | 2.9684 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.5380 | pIGC50, ug/L |
From admetSAR