Polyoxymethylene copolymer
General Information
| Mainterm | Polyoxymethylene copolymer |
| CAS Reg.No.(or other ID) | 24969-26-4 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 168230 |
| IUPAC Name | 1,3-dioxolane;1,3,5-trioxane |
| InChI | InChI=1S/C3H6O3.C3H6O2/c1-4-2-6-3-5-1;1-2-5-3-4-1/h1-3H2;1-3H2 |
| InChI Key | KAUOORLWKQFOHP-UHFFFAOYSA-N |
| Canonical SMILES | C1COCO1.C1OCOCO1 |
| Molecular Formula | C6H12O5 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 164.157 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 0 |
| Complexity | 45.6 |
| 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 A A A A A S 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 R A A A A A A A g 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 = = |
| Topological Polar Surface Area | 46.2 |
| Monoisotopic Mass | 164.068 |
| Exact Mass | 164.068 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| 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+ | 0.9654 |
| Human Intestinal Absorption | HIA+ | 0.9344 |
| Caco-2 Permeability | Caco2+ | 0.5111 |
| P-glycoprotein Substrate | Non-substrate | 0.7412 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9054 |
| Non-inhibitor | 0.9887 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7516 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6674 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.9204 |
| CYP450 2D6 Substrate | Non-substrate | 0.8294 |
| CYP450 3A4 Substrate | Non-substrate | 0.7279 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7390 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8739 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8293 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7757 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8796 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8540 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8081 |
| Non-inhibitor | 0.9681 | |
| AMES Toxicity | Non AMES toxic | 0.7482 |
| Carcinogens | Non-carcinogens | 0.9198 |
| Fish Toxicity | Low FHMT | 0.8111 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7385 |
| Honey Bee Toxicity | High HBT | 0.6084 |
| Biodegradation | Not ready biodegradable | 0.5313 |
| Acute Oral Toxicity | III | 0.7456 |
| Carcinogenicity (Three-class) | Non-required | 0.4624 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.8400 | LogS |
| Caco-2 Permeability | 1.0770 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5088 | LD50, mol/kg |
| Fish Toxicity | 3.1534 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.5342 | pIGC50, ug/L |
From admetSAR