bisphenol A diglycidyl ether diacrylate
General Information
| Mainterm | bisphenol A diglycidyl ether diacrylate |
| CAS Reg.No.(or other ID) | 4687-94-9 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 92212 |
| IUPAC Name | [2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]propan-2-yl]phenoxy]propyl] prop-2-enoate |
| InChI | InChI=1S/C27H32O8/c1-5-25(30)34-17-21(28)15-32-23-11-7-19(8-12-23)27(3,4)20-9-13-24(14-10-20)33-16-22(29)18-35-26(31)6-2/h5-14,21-22,28-29H,1-2,15-18H2,3-4H3 |
| InChI Key | VZTQQYMRXDUHDO-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)(C1=CC=C(C=C1)OCC(COC(=O)C=C)O)C2=CC=C(C=C2)OCC(COC(=O)C=C)O |
| Molecular Formula | C27H32O8 |
| Wikipedia | bisphenol a diglycidyl ether diacrylate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 484.545 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 16 |
| Complexity | 619.0 |
| 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 Y A A A A A A A A A A B Q A A A G g A A C A A A D h S g m A I y D o A A B g C I A i D S C A A C C A A g I A A I i A A G C M g N N i K E M R q C O C C l w B E L q I e A w P A P o A A A A A A A A A B A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 112.0 |
| Monoisotopic Mass | 484.21 |
| Exact Mass | 484.21 |
| XLogP3 | None |
| XLogP3-AA | 4.4 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 35 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB- | 0.5552 |
| Human Intestinal Absorption | HIA+ | 0.8351 |
| Caco-2 Permeability | Caco2- | 0.5183 |
| P-glycoprotein Substrate | Substrate | 0.7155 |
| P-glycoprotein Inhibitor | Inhibitor | 0.6073 |
| Non-inhibitor | 0.6093 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8609 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8929 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8284 |
| CYP450 2D6 Substrate | Non-substrate | 0.8985 |
| CYP450 3A4 Substrate | Substrate | 0.5303 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8819 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6482 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8961 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7319 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8058 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8560 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9877 |
| Non-inhibitor | 0.9074 | |
| AMES Toxicity | Non AMES toxic | 0.8930 |
| Carcinogens | Non-carcinogens | 0.7766 |
| Fish Toxicity | High FHMT | 0.9974 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9992 |
| Honey Bee Toxicity | High HBT | 0.7241 |
| Biodegradation | Not ready biodegradable | 0.9872 |
| Acute Oral Toxicity | III | 0.7847 |
| Carcinogenicity (Three-class) | Non-required | 0.6430 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.2067 | LogS |
| Caco-2 Permeability | 0.3351 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.4207 | LD50, mol/kg |
| Fish Toxicity | 0.0554 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.4910 | pIGC50, ug/L |
From admetSAR