POLY(ACRYLIC ACID-CO-BUTYL ACRYLATE-CO-METHYL METHACRYLATE-CO-STYRENE)
General Information
| Mainterm | POLY(ACRYLIC ACID-CO-BUTYL ACRYLATE-CO-METHYL METHACRYLATE-CO-STYRENE) |
| CAS Reg.No.(or other ID) | 27306-39-4 |
| Regnum |
175.105 175.300 175.320 176.170 176.180 177.1010 178.3790 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 168684 |
| IUPAC Name | 2-methylidenehexanoic acid;methyl 2-methylprop-2-enoate;prop-2-enoic acid;styrene |
| InChI | InChI=1S/C8H8.C7H12O2.C5H8O2.C3H4O2/c1-2-8-6-4-3-5-7-8;1-3-4-5-6(2)7(8)9;1-4(2)5(6)7-3;1-2-3(4)5/h2-7H,1H2;2-5H2,1H3,(H,8,9);1H2,2-3H3;2H,1H2,(H,4,5) |
| InChI Key | BWZAAOBHHUDTQC-UHFFFAOYSA-N |
| Canonical SMILES | CCCCC(=C)C(=O)O.CC(=C)C(=O)OC.C=CC1=CC=CC=C1.C=CC(=O)O |
| Molecular Formula | C23H32O6 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 404.503 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 8 |
| Complexity | 334.0 |
| 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 A C A 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 I J D K A M R C A Y A A k g A A I u I e I y 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 | 101.0 |
| Monoisotopic Mass | 404.22 |
| Exact Mass | 404.22 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 29 |
| 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+ | 0.5947 |
| Human Intestinal Absorption | HIA+ | 0.7927 |
| Caco-2 Permeability | Caco2+ | 0.5954 |
| P-glycoprotein Substrate | Substrate | 0.6622 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8028 |
| Inhibitor | 0.5552 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8867 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7490 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8552 |
| CYP450 2D6 Substrate | Non-substrate | 0.8807 |
| CYP450 3A4 Substrate | Non-substrate | 0.5084 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7690 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6660 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8534 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6606 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7313 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7049 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9431 |
| Non-inhibitor | 0.9386 | |
| AMES Toxicity | Non AMES toxic | 0.7468 |
| Carcinogens | Non-carcinogens | 0.8197 |
| Fish Toxicity | High FHMT | 0.9958 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9987 |
| Honey Bee Toxicity | High HBT | 0.7634 |
| Biodegradation | Ready biodegradable | 0.6650 |
| Acute Oral Toxicity | III | 0.6163 |
| Carcinogenicity (Three-class) | Non-required | 0.6977 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.3122 | LogS |
| Caco-2 Permeability | 1.0851 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0571 | LD50, mol/kg |
| Fish Toxicity | 0.8641 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.3551 | pIGC50, ug/L |
From admetSAR