POLY(ACRYLIC ACID-CO-BUTYL METHACRYLATE)
General Information
| Mainterm | POLY(ACRYLIC ACID-CO-BUTYL METHACRYLATE) |
| CAS Reg.No.(or other ID) | 25930-98-7 |
| Regnum |
175.105 176.170 176.180 177.1010 178.3970 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 168437 |
| IUPAC Name | butyl 2-methylprop-2-enoate;prop-2-enoic acid |
| InChI | InChI=1S/C8H14O2.C3H4O2/c1-4-5-6-10-8(9)7(2)3;1-2-3(4)5/h2,4-6H2,1,3H3;2H,1H2,(H,4,5) |
| InChI Key | KGVITRZHZPHLOI-UHFFFAOYSA-N |
| Canonical SMILES | CCCCOC(=O)C(=C)C.C=CC(=O)O |
| Molecular Formula | C11H18O4 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 214.261 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 6 |
| Complexity | 183.0 |
| 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 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 A B A A A I Q A C A A A E A A A A 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 | 63.6 |
| Monoisotopic Mass | 214.121 |
| Exact Mass | 214.121 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| 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+ | 0.8948 |
| Human Intestinal Absorption | HIA+ | 0.8013 |
| Caco-2 Permeability | Caco2+ | 0.6204 |
| P-glycoprotein Substrate | Non-substrate | 0.5506 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7595 |
| Non-inhibitor | 0.9303 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8926 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7284 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8861 |
| CYP450 2D6 Substrate | Non-substrate | 0.8967 |
| CYP450 3A4 Substrate | Non-substrate | 0.5269 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7898 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8875 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8982 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8758 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7331 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8928 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9509 |
| Non-inhibitor | 0.9281 | |
| AMES Toxicity | Non AMES toxic | 0.9262 |
| Carcinogens | Non-carcinogens | 0.6169 |
| Fish Toxicity | High FHMT | 0.9251 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8371 |
| Honey Bee Toxicity | High HBT | 0.7823 |
| Biodegradation | Ready biodegradable | 0.9914 |
| Acute Oral Toxicity | III | 0.6391 |
| Carcinogenicity (Three-class) | Non-required | 0.6876 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.9118 | LogS |
| Caco-2 Permeability | 0.7651 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.4249 | LD50, mol/kg |
| Fish Toxicity | 0.5836 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.4272 | pIGC50, ug/L |
From admetSAR