POLY(BUTYL ACRYLATE-CO-VINYLIDENE CHLORIDE)
General Information
| Mainterm | POLY(BUTYL ACRYLATE-CO-VINYLIDENE CHLORIDE) |
| CAS Reg.No.(or other ID) | 9011-09-0 |
| Regnum |
175.105 175.320 176.170 176.180 177.1010 177.1200 177.1630 178.3790 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 165734 |
| IUPAC Name | butyl prop-2-enoate;1,1-dichloroethene |
| InChI | InChI=1S/C7H12O2.C2H2Cl2/c1-3-5-6-9-7(8)4-2;1-2(3)4/h4H,2-3,5-6H2,1H3;1H2 |
| InChI Key | AILYVBNAYCPJBT-UHFFFAOYSA-N |
| Canonical SMILES | CCCCOC(=O)C=C.C=C(Cl)Cl |
| Molecular Formula | C9H14Cl2O2 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 225.109 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 5 |
| Complexity | 124.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B w M 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 G g I A A A A A C A K g g I I C C A A A B A C I A C D S C A A A A A A A A A A I A A A A A E A A B A A A I A A C A A A E A A A A I 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 A = = |
| Topological Polar Surface Area | 26.3 |
| Monoisotopic Mass | 224.037 |
| Exact Mass | 224.037 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| 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+ | 0.9713 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.6412 |
| P-glycoprotein Substrate | Non-substrate | 0.7342 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8243 |
| Non-inhibitor | 0.9698 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8738 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5699 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8280 |
| CYP450 2D6 Substrate | Non-substrate | 0.8858 |
| CYP450 3A4 Substrate | Non-substrate | 0.5652 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5728 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8042 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9001 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6226 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8174 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7480 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9334 |
| Non-inhibitor | 0.9280 | |
| AMES Toxicity | Non AMES toxic | 0.5329 |
| Carcinogens | Carcinogens | 0.6126 |
| Fish Toxicity | High FHMT | 0.9756 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9958 |
| Honey Bee Toxicity | High HBT | 0.8111 |
| Biodegradation | Ready biodegradable | 0.8252 |
| Acute Oral Toxicity | III | 0.5647 |
| Carcinogenicity (Three-class) | Non-required | 0.5796 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.5597 | LogS |
| Caco-2 Permeability | 1.3576 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.2936 | LD50, mol/kg |
| Fish Toxicity | 0.6751 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.8454 | pIGC50, ug/L |
From admetSAR