POLY(2-ETHYLHEXYL ACRYLATE-CO-METHACRYLIC ACID-CO-METHYL METHACRYLATE)
General Information
| Mainterm | POLY(2-ETHYLHEXYL ACRYLATE-CO-METHACRYLIC ACID-CO-METHYL METHACRYLATE) |
| CAS Reg.No.(or other ID) | 25133-98-6 |
| Regnum |
175.105 175.320 176.180 177.1010 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 168300 |
| IUPAC Name | 2-ethylhexyl prop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid |
| InChI | InChI=1S/C11H20O2.C5H8O2.C4H6O2/c1-4-7-8-10(5-2)9-13-11(12)6-3;1-4(2)5(6)7-3;1-3(2)4(5)6/h6,10H,3-5,7-9H2,1-2H3;1H2,2-3H3;1H2,2H3,(H,5,6) |
| InChI Key | DLHQZBOTVWOEED-UHFFFAOYSA-N |
| Canonical SMILES | CCCCC(CC)COC(=O)C=C.CC(=C)C(=O)O.CC(=C)C(=O)OC |
| Molecular Formula | C20H34O6 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 370.486 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 11 |
| Complexity | 330.0 |
| 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 Q 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 I A I Q A C Q A A E A A A A M I G A w 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 | 89.9 |
| Monoisotopic Mass | 370.236 |
| Exact Mass | 370.236 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 26 |
| 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 | 3 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.7953 |
| Human Intestinal Absorption | HIA+ | 0.7593 |
| Caco-2 Permeability | Caco2+ | 0.6147 |
| P-glycoprotein Substrate | Substrate | 0.5000 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6902 |
| Inhibitor | 0.6981 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8778 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7300 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8912 |
| CYP450 2D6 Substrate | Non-substrate | 0.8814 |
| CYP450 3A4 Substrate | Non-substrate | 0.5122 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7993 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8399 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9067 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8583 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.6916 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8870 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9183 |
| Non-inhibitor | 0.8966 | |
| AMES Toxicity | Non AMES toxic | 0.8137 |
| Carcinogens | Non-carcinogens | 0.6386 |
| Fish Toxicity | High FHMT | 0.9886 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9967 |
| Honey Bee Toxicity | High HBT | 0.8108 |
| Biodegradation | Ready biodegradable | 0.9705 |
| Acute Oral Toxicity | IV | 0.5014 |
| Carcinogenicity (Three-class) | Non-required | 0.7258 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.4211 | LogS |
| Caco-2 Permeability | 0.7831 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.4378 | LD50, mol/kg |
| Fish Toxicity | 0.5654 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.9788 | pIGC50, ug/L |
From admetSAR