POLY(ETHYLENE-CO-1-HEXENE)
General Information
| Mainterm | POLY(ETHYLENE-CO-1-HEXENE) |
| CAS Reg.No.(or other ID) | 25213-02-9 |
| Regnum |
175.105 177.1200 177.1390 177.1520 178.1005 177.1395 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 168324 |
| IUPAC Name | ethene;hex-1-ene |
| InChI | InChI=1S/C6H12.C2H4/c1-3-5-6-4-2;1-2/h3H,1,4-6H2,2H3;1-2H2 |
| InChI Key | ALSOCDGAZNNNME-UHFFFAOYSA-N |
| Canonical SMILES | CCCCC=C.C=C |
| Molecular Formula | C8H16 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 112.216 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 0 |
| Rotatable Bond Count | 3 |
| Complexity | 29.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w 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 G A A A A A A A C A C A A A A C A A A A A A C A A C B C A A A A A A A g A A A I A A A A A A g A A A I A A Q 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 = = |
| Topological Polar Surface Area | 0.0 |
| Monoisotopic Mass | 112.125 |
| Exact Mass | 112.125 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 8 |
| 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+ | 0.9787 |
| Human Intestinal Absorption | HIA+ | 0.9935 |
| Caco-2 Permeability | Caco2+ | 0.8187 |
| P-glycoprotein Substrate | Non-substrate | 0.6949 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8446 |
| Non-inhibitor | 0.8220 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8831 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.4330 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8006 |
| CYP450 2D6 Substrate | Non-substrate | 0.8116 |
| CYP450 3A4 Substrate | Non-substrate | 0.7376 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5950 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9236 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9432 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8962 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9794 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7176 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8723 |
| Non-inhibitor | 0.9555 | |
| AMES Toxicity | Non AMES toxic | 0.8791 |
| Carcinogens | Carcinogens | 0.6537 |
| Fish Toxicity | High FHMT | 0.9800 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9259 |
| Honey Bee Toxicity | High HBT | 0.8061 |
| Biodegradation | Ready biodegradable | 0.5798 |
| Acute Oral Toxicity | IV | 0.4665 |
| Carcinogenicity (Three-class) | Non-required | 0.5162 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.2338 | LogS |
| Caco-2 Permeability | 1.6934 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.3266 | LD50, mol/kg |
| Fish Toxicity | 0.4186 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.2972 | pIGC50, ug/L |
From admetSAR