POLY(BUTYL ACRYLATE-CO-2-HYDROXYETHYL ACRYLATE-CO-METHACRYLIC ACID-METHYL METHACRYLATE)
General Information
| Mainterm | POLY(BUTYL ACRYLATE-CO-2-HYDROXYETHYL ACRYLATE-CO-METHACRYLIC ACID-METHYL METHACRYLATE) |
| CAS Reg.No.(or other ID) | 25035-89-6 |
| Regnum |
175.105 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 168246 |
| IUPAC Name | butyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid |
| InChI | InChI=1S/C7H12O2.C6H10O3.C5H8O2.C4H6O2/c1-3-5-6-9-7(8)4-2;1-5(2)6(8)9-4-3-7;1-4(2)5(6)7-3;1-3(2)4(5)6/h4H,2-3,5-6H2,1H3;7H,1,3-4H2,2H3;1H2,2-3H3;1H2,2H3,(H,5,6) |
| InChI Key | PNQFAMLTIFXYGJ-UHFFFAOYSA-N |
| Canonical SMILES | CCCCOC(=O)C=C.CC(=C)C(=O)O.CC(=C)C(=O)OC.CC(=C)C(=O)OCCO |
| Molecular Formula | C22H36O9 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 444.521 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 9 |
| Rotatable Bond Count | 12 |
| Complexity | 392.0 |
| CACTVS Substructure Key Fingerprint | A A A D c f B 4 P 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 C A A A D A C g g A I C C A A A B g C I A i D S C A A A A A A A A A A I A A E A A E A B F A A A I Q A C Q A A E A A A D M 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 | 136.0 |
| Monoisotopic Mass | 444.236 |
| Exact Mass | 444.236 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 31 |
| 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 | 4 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.6704 |
| Human Intestinal Absorption | HIA+ | 0.5603 |
| Caco-2 Permeability | Caco2+ | 0.5278 |
| P-glycoprotein Substrate | Substrate | 0.6213 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.5958 |
| Non-inhibitor | 0.5655 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9153 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5952 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.9021 |
| CYP450 2D6 Substrate | Non-substrate | 0.8608 |
| CYP450 3A4 Substrate | Non-substrate | 0.5159 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8485 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8886 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9047 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8513 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7010 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9545 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9719 |
| Non-inhibitor | 0.8333 | |
| AMES Toxicity | Non AMES toxic | 0.7902 |
| Carcinogens | Non-carcinogens | 0.6890 |
| Fish Toxicity | High FHMT | 0.8751 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7888 |
| Honey Bee Toxicity | High HBT | 0.7190 |
| Biodegradation | Ready biodegradable | 0.9503 |
| Acute Oral Toxicity | III | 0.7534 |
| Carcinogenicity (Three-class) | Non-required | 0.7411 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.6336 | LogS |
| Caco-2 Permeability | 0.5796 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6041 | LD50, mol/kg |
| Fish Toxicity | 1.9577 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5062 | pIGC50, ug/L |
From admetSAR