2,4-DI-TERT-PENTYL-6-(1-(3,5-DI-TERT-PENTYL-2-HYDROXYPHENYL)ETHYL)PHENYL ACRYLATE
General Information
| Mainterm | 2,4-DI-TERT-PENTYL-6-(1-(3,5-DI-TERT-PENTYL-2-HYDROXYPHENYL)ETHYL)PHENYL ACRYLATE |
| CAS Reg.No.(or other ID) | 123968-25-2 |
| Regnum |
178.2010 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 10907737 |
| IUPAC Name | [2-[1-[2-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]ethyl]-4,6-bis(2-methylbutan-2-yl)phenyl] prop-2-enoate |
| InChI | InChI=1S/C37H56O3/c1-15-31(38)40-33-28(21-26(35(9,10)17-3)23-30(33)37(13,14)19-5)24(6)27-20-25(34(7,8)16-2)22-29(32(27)39)36(11,12)18-4/h15,20-24,39H,1,16-19H2,2-14H3 |
| InChI Key | STLLXWLDRUVCHL-UHFFFAOYSA-N |
| Canonical SMILES | CCC(C)(C)C1=CC(=C(C(=C1)C(C)(C)CC)O)C(C)C2=C(C(=CC(=C2)C(C)(C)CC)C(C)(C)CC)OC(=O)C=C |
| Molecular Formula | C37H56O3 |
| Wikipedia | antioxidant gs |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 548.852 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 13 |
| Complexity | 836.0 |
| CACTVS Substructure Key Fingerprint | A A A D c f B 8 M 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 w S A m A A 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 E C M g M J i K G M R q C e i C k w B E I u I e A 4 P w P o A A C A A A I A A B A A A Q A A B A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 46.5 |
| Monoisotopic Mass | 548.423 |
| Exact Mass | 548.423 |
| XLogP3 | None |
| XLogP3-AA | 13.0 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 40 |
| 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 | 1 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.8962 |
| Human Intestinal Absorption | HIA+ | 0.9928 |
| Caco-2 Permeability | Caco2+ | 0.8027 |
| P-glycoprotein Substrate | Substrate | 0.6023 |
| P-glycoprotein Inhibitor | Inhibitor | 0.5879 |
| Non-inhibitor | 0.6240 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8932 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8884 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7073 |
| CYP450 2D6 Substrate | Non-substrate | 0.8736 |
| CYP450 3A4 Substrate | Substrate | 0.6175 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5441 |
| CYP450 2C9 Inhibitor | Inhibitor | 0.8956 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8508 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.6111 |
| CYP450 3A4 Inhibitor | Inhibitor | 0.6399 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.7287 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9815 |
| Non-inhibitor | 0.9116 | |
| AMES Toxicity | Non AMES toxic | 0.8011 |
| Carcinogens | Non-carcinogens | 0.6687 |
| Fish Toxicity | High FHMT | 0.9991 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9994 |
| Honey Bee Toxicity | High HBT | 0.8480 |
| Biodegradation | Not ready biodegradable | 0.9933 |
| Acute Oral Toxicity | III | 0.7574 |
| Carcinogenicity (Three-class) | Non-required | 0.5779 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -4.9078 | LogS |
| Caco-2 Permeability | 1.3480 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.5568 | LD50, mol/kg |
| Fish Toxicity | -0.5767 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 2.6188 | pIGC50, ug/L |
From admetSAR