POLY(ETHYLENE-CO-1-OCTENE)
General Information
| Mainterm | POLY(ETHYLENE-CO-1-OCTENE) |
| CAS Reg.No.(or other ID) | 26221-73-8 |
| Regnum |
175.105 177.1200 177.1390 177.1520 178.1005 177.1395 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 168495 |
| IUPAC Name | ethene;oct-1-ene |
| InChI | InChI=1S/C8H16.C2H4/c1-3-5-7-8-6-4-2;1-2/h3H,1,4-8H2,2H3;1-2H2 |
| InChI Key | HEAMQYHBJQWOSS-UHFFFAOYSA-N |
| Canonical SMILES | CCCCCCC=C.C=C |
| Molecular Formula | C10H20 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 140.27 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 0 |
| Rotatable Bond Count | 5 |
| Complexity | 46.0 |
| 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 E 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 = = |
| Topological Polar Surface Area | 0.0 |
| Monoisotopic Mass | 140.157 |
| Exact Mass | 140.157 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| 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+ | 0.9763 |
| Human Intestinal Absorption | HIA+ | 0.9928 |
| Caco-2 Permeability | Caco2+ | 0.7989 |
| P-glycoprotein Substrate | Non-substrate | 0.6522 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7775 |
| Non-inhibitor | 0.5881 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8619 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.4578 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8261 |
| CYP450 2D6 Substrate | Non-substrate | 0.8048 |
| CYP450 3A4 Substrate | Non-substrate | 0.7278 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5418 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9157 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9426 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9190 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9832 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6838 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7812 |
| Non-inhibitor | 0.8777 | |
| AMES Toxicity | Non AMES toxic | 0.9904 |
| Carcinogens | Carcinogens | 0.6000 |
| Fish Toxicity | High FHMT | 0.9954 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9981 |
| Honey Bee Toxicity | High HBT | 0.7751 |
| Biodegradation | Ready biodegradable | 0.5000 |
| Acute Oral Toxicity | III | 0.6572 |
| Carcinogenicity (Three-class) | Non-required | 0.5494 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -4.9876 | LogS |
| Caco-2 Permeability | 1.3776 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.3452 | LD50, mol/kg |
| Fish Toxicity | -1.1807 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.4804 | pIGC50, ug/L |
From admetSAR