POLY(BUTYL ACRYLATE-CO-ETHYL ACRYLATE)
General Information
| Mainterm | POLY(BUTYL ACRYLATE-CO-ETHYL ACRYLATE) |
| CAS Reg.No.(or other ID) | 26353-42-4 |
| Regnum |
175.105 176.170 176.180 177.1010 178.3790 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 168523 |
| IUPAC Name | butyl prop-2-enoate;ethyl prop-2-enoate |
| InChI | InChI=1S/C7H12O2.C5H8O2/c1-3-5-6-9-7(8)4-2;1-3-5(6)7-4-2/h4H,2-3,5-6H2,1H3;3H,1,4H2,2H3 |
| InChI Key | BUMBHRYBYOQTFV-UHFFFAOYSA-N |
| Canonical SMILES | CCCCOC(=O)C=C.CCOC(=O)C=C |
| Molecular Formula | C12H20O4 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 228.288 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 8 |
| Complexity | 173.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w O 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 g A A A A A A C A C g g A 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 | 52.6 |
| Monoisotopic Mass | 228.136 |
| Exact Mass | 228.136 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| 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+ | 0.9538 |
| Human Intestinal Absorption | HIA+ | 0.9451 |
| Caco-2 Permeability | Caco2+ | 0.6501 |
| P-glycoprotein Substrate | Non-substrate | 0.6091 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7615 |
| Non-inhibitor | 0.9358 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8942 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7133 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8696 |
| CYP450 2D6 Substrate | Non-substrate | 0.8864 |
| CYP450 3A4 Substrate | Non-substrate | 0.6253 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7340 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8757 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9303 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8087 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7919 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8705 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9460 |
| Non-inhibitor | 0.9652 | |
| AMES Toxicity | Non AMES toxic | 0.9438 |
| Carcinogens | Carcinogens | 0.5096 |
| Fish Toxicity | High FHMT | 0.9854 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9703 |
| Honey Bee Toxicity | High HBT | 0.7531 |
| Biodegradation | Ready biodegradable | 0.8924 |
| Acute Oral Toxicity | IV | 0.7037 |
| Carcinogenicity (Three-class) | Non-required | 0.6380 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.1193 | LogS |
| Caco-2 Permeability | 0.9197 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6668 | LD50, mol/kg |
| Fish Toxicity | -0.3700 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.0207 | pIGC50, ug/L |
From admetSAR