POLY(BUTYL ACRYLATE-CO-BUTYL METHACRYLATE-CO-METHACRYLIC ACID-CO-METHYL METHACRYLATE-CO-STYRENE)
General Information
| Mainterm | POLY(BUTYL ACRYLATE-CO-BUTYL METHACRYLATE-CO-METHACRYLIC ACID-CO-METHYL METHACRYLATE-CO-STYRENE) |
| CAS Reg.No.(or other ID) | 25950-40-7 |
| Regnum |
175.105 176.170 176.180 177.1010 178.3790 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 168443 |
| IUPAC Name | butyl 2-methylprop-2-enoate;butyl prop-2-enoate;ethylbenzene;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid |
| InChI | InChI=1S/C8H14O2.C8H10.C7H12O2.C5H8O2.C4H6O2/c1-4-5-6-10-8(9)7(2)3;1-2-8-6-4-3-5-7-8;1-3-5-6-9-7(8)4-2;1-4(2)5(6)7-3;1-3(2)4(5)6/h2,4-6H2,1,3H3;3-7H,2H2,1H3;4H,2-3,5-6H2,1H3;1H2,2-3H3;1H2,2H3,(H,5,6) |
| InChI Key | ICKYHPGOQSKLHK-UHFFFAOYSA-N |
| Canonical SMILES | CCCCOC(=O)C=C.CCCCOC(=O)C(=C)C.CCC1=CC=CC=C1.CC(=C)C(=O)O.CC(=C)C(=O)OC |
| Molecular Formula | C32H50O8 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 562.744 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 14 |
| Complexity | 453.0 |
| CACTVS Substructure Key Fingerprint | A A A D c f B 8 P 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 I J C K A M R C C Y A A k g A A I u I c A g I 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 | 116.0 |
| Monoisotopic Mass | 562.351 |
| Exact Mass | 562.351 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 40 |
| 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 | 5 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.7361 |
| Human Intestinal Absorption | HIA+ | 0.7616 |
| Caco-2 Permeability | Caco2+ | 0.6514 |
| P-glycoprotein Substrate | Substrate | 0.5924 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6270 |
| Non-inhibitor | 0.7541 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8180 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7239 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8782 |
| CYP450 2D6 Substrate | Non-substrate | 0.8788 |
| CYP450 3A4 Substrate | Substrate | 0.5311 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7843 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8204 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8770 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7125 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.5936 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8472 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9016 |
| Non-inhibitor | 0.8823 | |
| AMES Toxicity | Non AMES toxic | 0.8165 |
| Carcinogens | Non-carcinogens | 0.7516 |
| Fish Toxicity | High FHMT | 0.9744 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9994 |
| Honey Bee Toxicity | High HBT | 0.7449 |
| Biodegradation | Ready biodegradable | 0.9131 |
| Acute Oral Toxicity | III | 0.8351 |
| Carcinogenicity (Three-class) | Non-required | 0.6470 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.9026 | LogS |
| Caco-2 Permeability | 1.0388 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6914 | LD50, mol/kg |
| Fish Toxicity | 0.5798 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.7479 | pIGC50, ug/L |
From admetSAR