POLY(BUTYL METHACRYLATE-CO-2-HYDROXYETHYL METHACRYLATE-CO-METHACRYLIC ACID-CO-STYRENE)
General Information
| Mainterm | POLY(BUTYL METHACRYLATE-CO-2-HYDROXYETHYL METHACRYLATE-CO-METHACRYLIC ACID-CO-STYRENE) |
| CAS Reg.No.(or other ID) | 55854-33-6 |
| Regnum |
175.105 176.180 177.1010 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 171475 |
| IUPAC Name | butyl 2-methylprop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;styrene |
| InChI | InChI=1S/C8H14O2.C8H8.C6H10O3.C4H6O2/c1-4-5-6-10-8(9)7(2)3;1-2-8-6-4-3-5-7-8;1-5(2)6(8)9-4-3-7;1-3(2)4(5)6/h2,4-6H2,1,3H3;2-7H,1H2;7H,1,3-4H2,2H3;1H2,2H3,(H,5,6) |
| InChI Key | UXERYWPJIPVAKD-UHFFFAOYSA-N |
| Canonical SMILES | CCCCOC(=O)C(=C)C.CC(=C)C(=O)O.CC(=C)C(=O)OCCO.C=CC1=CC=CC=C1 |
| Molecular Formula | C26H38O7 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 462.583 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 11 |
| Complexity | 396.0 |
| 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 g 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 J N C K A M R C C Y A A k g A A L u I c A g 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 | 110.0 |
| Monoisotopic Mass | 462.262 |
| Exact Mass | 462.262 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 33 |
| 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+ | 0.6304 |
| Human Intestinal Absorption | HIA+ | 0.8530 |
| Caco-2 Permeability | Caco2+ | 0.5659 |
| P-glycoprotein Substrate | Substrate | 0.7064 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.5738 |
| Non-inhibitor | 0.6863 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8889 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6850 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8860 |
| CYP450 2D6 Substrate | Non-substrate | 0.8645 |
| CYP450 3A4 Substrate | Non-substrate | 0.5250 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8027 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7772 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8411 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7606 |
| CYP450 3A4 Inhibitor | Inhibitor | 0.6302 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8735 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9590 |
| Non-inhibitor | 0.7410 | |
| AMES Toxicity | Non AMES toxic | 0.8380 |
| Carcinogens | Non-carcinogens | 0.7726 |
| Fish Toxicity | High FHMT | 0.9826 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9990 |
| Honey Bee Toxicity | High HBT | 0.6664 |
| Biodegradation | Ready biodegradable | 0.8808 |
| Acute Oral Toxicity | III | 0.7721 |
| Carcinogenicity (Three-class) | Non-required | 0.6779 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.3388 | LogS |
| Caco-2 Permeability | 0.7169 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6652 | LD50, mol/kg |
| Fish Toxicity | 1.5095 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.3025 | pIGC50, ug/L |
From admetSAR