POLY(BUTYL ACRYLATE-CO-ITACONIC ACID-CO-METHACRYLIC ACID-CO-STYRENE)
General Information
| Mainterm | POLY(BUTYL ACRYLATE-CO-ITACONIC ACID-CO-METHACRYLIC ACID-CO-STYRENE) |
| CAS Reg.No.(or other ID) | 65899-77-6 |
| Regnum |
175.105 176.170 176.180 177.1010 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 171702 |
| IUPAC Name | butyl prop-2-enoate;2-methylidenebutanedioic acid;2-methylprop-2-enoic acid;styrene |
| InChI | InChI=1S/C8H8.C7H12O2.C5H6O4.C4H6O2/c1-2-8-6-4-3-5-7-8;1-3-5-6-9-7(8)4-2;1-3(5(8)9)2-4(6)7;1-3(2)4(5)6/h2-7H,1H2;4H,2-3,5-6H2,1H3;1-2H2,(H,6,7)(H,8,9);1H2,2H3,(H,5,6) |
| InChI Key | PCNBITRSPDPQDS-UHFFFAOYSA-N |
| Canonical SMILES | CCCCOC(=O)C=C.CC(=C)C(=O)O.C=CC1=CC=CC=C1.C=C(CC(=O)O)C(=O)O |
| Molecular Formula | C24H32O8 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 448.512 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 10 |
| Complexity | 407.0 |
| CACTVS Substructure Key Fingerprint | A A A D c f B 4 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 D K A M R C C Y A A k w A A I u I d D 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 | 138.0 |
| Monoisotopic Mass | 448.21 |
| Exact Mass | 448.21 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 32 |
| 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+ | 0.6008 |
| Human Intestinal Absorption | HIA+ | 0.9433 |
| Caco-2 Permeability | Caco2+ | 0.5915 |
| P-glycoprotein Substrate | Substrate | 0.6819 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7845 |
| Non-inhibitor | 0.9502 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8936 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8254 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8922 |
| CYP450 2D6 Substrate | Non-substrate | 0.8896 |
| CYP450 3A4 Substrate | Non-substrate | 0.5652 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7617 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7838 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8409 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7598 |
| CYP450 3A4 Inhibitor | Inhibitor | 0.5206 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8367 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9560 |
| Non-inhibitor | 0.8971 | |
| AMES Toxicity | Non AMES toxic | 0.8512 |
| Carcinogens | Non-carcinogens | 0.8552 |
| Fish Toxicity | High FHMT | 0.9918 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9995 |
| Honey Bee Toxicity | High HBT | 0.7040 |
| Biodegradation | Ready biodegradable | 0.9535 |
| Acute Oral Toxicity | III | 0.7066 |
| Carcinogenicity (Three-class) | Non-required | 0.6923 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.2915 | LogS |
| Caco-2 Permeability | 0.9610 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7892 | LD50, mol/kg |
| Fish Toxicity | 0.7566 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.5364 | pIGC50, ug/L |
From admetSAR