POLY(BUTYLENE-CO-ETHYLENE)
General Information
| Mainterm | POLY(BUTYLENE-CO-ETHYLENE) |
| CAS Reg.No.(or other ID) | 9019-29-8 |
| Regnum |
175.105 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 161478 |
| IUPAC Name | but-1-ene;ethene |
| InChI | InChI=1S/C4H8.C2H4/c1-3-4-2;1-2/h3H,1,4H2,2H3;1-2H2 |
| InChI Key | WXCZUWHSJWOTRV-UHFFFAOYSA-N |
| Canonical SMILES | CCC=C.C=C |
| Molecular Formula | C6H12 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 84.162 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 0 |
| Rotatable Bond Count | 1 |
| Complexity | 14.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B 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 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 A A A Q 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 A A = = |
| Topological Polar Surface Area | 0.0 |
| Monoisotopic Mass | 84.094 |
| Exact Mass | 84.094 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 6 |
| 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+ | 0.9694 |
| Human Intestinal Absorption | HIA+ | 0.9923 |
| Caco-2 Permeability | Caco2+ | 0.7725 |
| P-glycoprotein Substrate | Non-substrate | 0.7824 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8957 |
| Non-inhibitor | 0.9261 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9187 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.4925 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8193 |
| CYP450 2D6 Substrate | Non-substrate | 0.8810 |
| CYP450 3A4 Substrate | Non-substrate | 0.7844 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7541 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8917 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9526 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8941 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9640 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7092 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9127 |
| Non-inhibitor | 0.9724 | |
| AMES Toxicity | Non AMES toxic | 0.8747 |
| Carcinogens | Carcinogens | 0.7807 |
| Fish Toxicity | High FHMT | 0.9398 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8977 |
| Honey Bee Toxicity | High HBT | 0.8507 |
| Biodegradation | Not ready biodegradable | 0.7177 |
| Acute Oral Toxicity | III | 0.5133 |
| Carcinogenicity (Three-class) | Warning | 0.5287 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.9754 | LogS |
| Caco-2 Permeability | 1.5549 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5171 | LD50, mol/kg |
| Fish Toxicity | 1.0934 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.2840 | pIGC50, ug/L |
From admetSAR