POLY(BUTYL ACRYLATE-CO-HYDROXYPROPYL METHACRYLATE-CO-METHACRYLIC ACID-CO-STYRENE)
General Information
| Mainterm | POLY(BUTYL ACRYLATE-CO-HYDROXYPROPYL METHACRYLATE-CO-METHACRYLIC ACID-CO-STYRENE) |
| CAS Reg.No.(or other ID) | 9045-82-3 |
| Regnum |
175.105 175.300 177.1010 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 165764 |
| IUPAC Name | butyl prop-2-enoate;2-hydroxypropyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;styrene |
| InChI | InChI=1S/C8H8.C7H12O3.C7H12O2.C4H6O2/c1-2-8-6-4-3-5-7-8;1-5(2)7(9)10-4-6(3)8;1-3-5-6-9-7(8)4-2;1-3(2)4(5)6/h2-7H,1H2;6,8H,1,4H2,2-3H3;4H,2-3,5-6H2,1H3;1H2,2H3,(H,5,6) |
| InChI Key | YSENAPPWJSMNRG-UHFFFAOYSA-N |
| Canonical SMILES | CCCCOC(=O)C=C.CC(COC(=O)C(=C)C)O.CC(=C)C(=O)O.C=CC1=CC=CC=C1 |
| Molecular Formula | C26H38O7 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 462.583 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 11 |
| Complexity | 389.0 |
| CACTVS Substructure Key Fingerprint | A A A D c f B 4 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 w A A A A A A A A A A A B A A A A G g A A C A A A D B S g m A I y C I A A B g C I A i D S C A A C A A A g A A A I i A E A A M g J N C K A M R C C Y A A k g A A L u I c A g A A 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 = = |
| Topological Polar Surface Area | 110.0 |
| Monoisotopic Mass | 462.262 |
| Exact Mass | 462.262 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 33 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 4 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.5893 |
| Human Intestinal Absorption | HIA+ | 0.8325 |
| Caco-2 Permeability | Caco2+ | 0.5702 |
| P-glycoprotein Substrate | Substrate | 0.7277 |
| P-glycoprotein Inhibitor | Inhibitor | 0.5000 |
| Non-inhibitor | 0.5319 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8679 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7780 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.9000 |
| CYP450 2D6 Substrate | Non-substrate | 0.8728 |
| CYP450 3A4 Substrate | Substrate | 0.5400 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7938 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7603 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8369 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7310 |
| CYP450 3A4 Inhibitor | Inhibitor | 0.6081 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8239 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9515 |
| Non-inhibitor | 0.7264 | |
| AMES Toxicity | Non AMES toxic | 0.8390 |
| Carcinogens | Non-carcinogens | 0.7822 |
| Fish Toxicity | High FHMT | 0.9682 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9995 |
| Honey Bee Toxicity | High HBT | 0.6973 |
| Biodegradation | Ready biodegradable | 0.9103 |
| Acute Oral Toxicity | III | 0.7233 |
| Carcinogenicity (Three-class) | Non-required | 0.6476 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.4941 | LogS |
| Caco-2 Permeability | 0.7242 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6157 | LD50, mol/kg |
| Fish Toxicity | 1.1837 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.2795 | pIGC50, ug/L |
From admetSAR