POLY(1,3-DIOXACYCLOHEPTANE-CO-TRIOXANE)
General Information
| Mainterm | POLY(1,3-DIOXACYCLOHEPTANE-CO-TRIOXANE) |
| CAS Reg.No.(or other ID) | 25214-85-1 |
| Regnum |
177.2470 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 168334 |
| IUPAC Name | 1,3-dioxepane;1,3,5-trioxane |
| InChI | InChI=1S/C5H10O2.C3H6O3/c1-2-4-7-5-6-3-1;1-4-2-6-3-5-1/h1-5H2;1-3H2 |
| InChI Key | AYLMAELYADLOEC-UHFFFAOYSA-N |
| Canonical SMILES | C1CCOCOC1.C1OCOCO1 |
| Molecular Formula | C8H16O5 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 192.211 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 0 |
| Complexity | 60.9 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w O 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 k A A A A B I A A A A A A A A A A G g A A A A A A C 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 E A A A E 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 A A A A A A A A A = = |
| Topological Polar Surface Area | 46.2 |
| Monoisotopic Mass | 192.1 |
| Exact Mass | 192.1 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| 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+ | 0.9452 |
| Human Intestinal Absorption | HIA+ | 0.8367 |
| Caco-2 Permeability | Caco2+ | 0.5767 |
| P-glycoprotein Substrate | Non-substrate | 0.6974 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9318 |
| Non-inhibitor | 0.9958 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7772 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6212 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.9108 |
| CYP450 2D6 Substrate | Non-substrate | 0.8324 |
| CYP450 3A4 Substrate | Non-substrate | 0.7276 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8599 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9026 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8971 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8062 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8544 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9339 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7980 |
| Non-inhibitor | 0.9641 | |
| AMES Toxicity | Non AMES toxic | 0.5000 |
| Carcinogens | Non-carcinogens | 0.9027 |
| Fish Toxicity | Low FHMT | 0.8816 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.5464 |
| Honey Bee Toxicity | High HBT | 0.6324 |
| Biodegradation | Not ready biodegradable | 0.5413 |
| Acute Oral Toxicity | III | 0.7629 |
| Carcinogenicity (Three-class) | Non-required | 0.5127 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.1716 | LogS |
| Caco-2 Permeability | 1.2438 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7015 | LD50, mol/kg |
| Fish Toxicity | 3.1779 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.5202 | pIGC50, ug/L |
From admetSAR