POLY(ALKYL(C12-20) METHACRYLATE-CO-METHACRYLIC ACID)
General Information
| Mainterm | POLY(ALKYL(C12-20) METHACRYLATE-CO-METHACRYLIC ACID) |
| CAS Reg.No.(or other ID) | 27401-06-5 |
| Regnum |
176.170 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 168693 |
| IUPAC Name | 2-methylprop-2-enoic acid;octadecyl 2-methylprop-2-enoate |
| InChI | InChI=1S/C22H42O2.C4H6O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-22(23)21(2)3;1-3(2)4(5)6/h2,4-20H2,1,3H3;1H2,2H3,(H,5,6) |
| InChI Key | XUQOHDOVMVGYSM-UHFFFAOYSA-N |
| Canonical SMILES | CCCCCCCCCCCCCCCCCCOC(=O)C(=C)C.CC(=C)C(=O)O |
| Molecular Formula | C26H48O4 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 424.666 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 20 |
| Complexity | 380.0 |
| 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 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 g D S C A A A A A A A A A A A A A E A A E A A B A I A I Q A C Q A A E A A A A M I G A w K 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 | 424.355 |
| Exact Mass | 424.355 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 30 |
| 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+ | 0.8543 |
| Human Intestinal Absorption | HIA+ | 0.8237 |
| Caco-2 Permeability | Caco2+ | 0.6128 |
| P-glycoprotein Substrate | Non-substrate | 0.5116 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7006 |
| Non-inhibitor | 0.6962 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8938 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7508 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8912 |
| CYP450 2D6 Substrate | Non-substrate | 0.8928 |
| CYP450 3A4 Substrate | Non-substrate | 0.5000 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7908 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8650 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9012 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8717 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.5543 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8806 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9036 |
| Non-inhibitor | 0.8739 | |
| AMES Toxicity | Non AMES toxic | 0.8981 |
| Carcinogens | Non-carcinogens | 0.6145 |
| Fish Toxicity | High FHMT | 0.9876 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9990 |
| Honey Bee Toxicity | High HBT | 0.8024 |
| Biodegradation | Ready biodegradable | 0.9688 |
| Acute Oral Toxicity | III | 0.6168 |
| Carcinogenicity (Three-class) | Non-required | 0.7053 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.7077 | LogS |
| Caco-2 Permeability | 0.6678 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.4363 | LD50, mol/kg |
| Fish Toxicity | 0.3676 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.8413 | pIGC50, ug/L |
From admetSAR