POLY(ETHYLENE-CO-1,4-HEXADIENE-CO-PROPYLENE)
General Information
| Mainterm | POLY(ETHYLENE-CO-1,4-HEXADIENE-CO-PROPYLENE) |
| CAS Reg.No.(or other ID) | 25038-37-3 |
| Regnum |
177.1200 177.2600 177.1520 178.1005 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 6441452 |
| IUPAC Name | ethene;(4E)-hexa-1,4-diene;prop-1-ene |
| InChI | InChI=1S/C6H10.C3H6.C2H4/c1-3-5-6-4-2;1-3-2;1-2/h3-4,6H,1,5H2,2H3;3H,1H2,2H3;1-2H2/b6-4+;; |
| InChI Key | JBAFGPYYLLXEKL-SLNOCBGISA-N |
| Canonical SMILES | CC=C.CC=CCC=C.C=C |
| Molecular Formula | C11H20 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 152.281 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 0 |
| Rotatable Bond Count | 2 |
| Complexity | 58.6 |
| 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 C A A A A A g A A A A A A Q A A A A A A A A A I A A I 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 | 152.157 |
| Exact Mass | 152.157 |
| 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 | 1 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 3 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9811 |
| Human Intestinal Absorption | HIA+ | 0.9780 |
| Caco-2 Permeability | Caco2+ | 0.7777 |
| P-glycoprotein Substrate | Non-substrate | 0.7636 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9055 |
| Non-inhibitor | 0.9297 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8904 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5954 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8141 |
| CYP450 2D6 Substrate | Non-substrate | 0.8308 |
| CYP450 3A4 Substrate | Non-substrate | 0.7398 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8376 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9243 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9359 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8826 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9513 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8254 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9366 |
| Non-inhibitor | 0.9710 | |
| AMES Toxicity | Non AMES toxic | 0.8856 |
| Carcinogens | Carcinogens | 0.7309 |
| Fish Toxicity | High FHMT | 0.9730 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8395 |
| Honey Bee Toxicity | High HBT | 0.8538 |
| Biodegradation | Not ready biodegradable | 0.8080 |
| Acute Oral Toxicity | III | 0.5310 |
| Carcinogenicity (Three-class) | Non-required | 0.5397 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.0026 | LogS |
| Caco-2 Permeability | 1.5542 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.4079 | LD50, mol/kg |
| Fish Toxicity | 0.5297 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.3376 | pIGC50, ug/L |
From admetSAR