2,6-DI-TERT-BUTYL-4-ETHYLPHENOL
General Information
| Mainterm | 2,6-DI-TERT-BUTYL-4-ETHYLPHENOL |
| CAS Reg.No.(or other ID) | 4130-42-1 |
| Regnum |
178.2010 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 20087 |
| IUPAC Name | 2,6-ditert-butyl-4-ethylphenol |
| InChI | InChI=1S/C16H26O/c1-8-11-9-12(15(2,3)4)14(17)13(10-11)16(5,6)7/h9-10,17H,8H2,1-7H3 |
| InChI Key | BVUXDWXKPROUDO-UHFFFAOYSA-N |
| Canonical SMILES | CCC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C |
| Molecular Formula | C16H26O |
| Wikipedia | 2,6-di-tert-butyl-4-ethylphenol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 234.383 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 3 |
| Complexity | 219.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B 4 I 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 g S A m A A y B o A A A g C A A i B C A A A C A A A g I A A A i A A E C I g I J i K C E R K A c A A k w B E I m A e A w O A 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 | 20.2 |
| Monoisotopic Mass | 234.198 |
| Exact Mass | 234.198 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| 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 | 1 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9482 |
| Human Intestinal Absorption | HIA+ | 0.9959 |
| Caco-2 Permeability | Caco2+ | 0.8647 |
| P-glycoprotein Substrate | Non-substrate | 0.6086 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8554 |
| Non-inhibitor | 0.9586 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9163 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8135 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7605 |
| CYP450 2D6 Substrate | Non-substrate | 0.5394 |
| CYP450 3A4 Substrate | Non-substrate | 0.5118 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.8578 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.5720 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9146 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6204 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8004 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5400 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9319 |
| Non-inhibitor | 0.8971 | |
| AMES Toxicity | Non AMES toxic | 0.9606 |
| Carcinogens | Non-carcinogens | 0.6352 |
| Fish Toxicity | High FHMT | 0.8691 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9934 |
| Honey Bee Toxicity | High HBT | 0.8335 |
| Biodegradation | Not ready biodegradable | 0.9688 |
| Acute Oral Toxicity | III | 0.7037 |
| Carcinogenicity (Three-class) | Non-required | 0.7202 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.5704 | LogS |
| Caco-2 Permeability | 1.6559 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.3085 | LD50, mol/kg |
| Fish Toxicity | -0.2070 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.3797 | pIGC50, ug/L |
From admetSAR
Toxicity Profile
| Route of Exposure | |
|---|---|
| Mechanism of Toxicity | |
| Metabolism | |
| Toxicity Values | |
| Lethal Dose | |
| Carcinogenicity (IARC Classification) | No indication of carcinogenicity to humans (not listed by IARC). |
| Minimum Risk Level | |
| Health Effects | |
| Treatment | |
| Reference |
|
From T3DB
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Phenylpropanes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenylpropanes |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Phenylpropane - Phenol - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. |
From ClassyFire
Targets
- General Function:
- Zinc ion binding
- Specific Function:
- Receptor for retinoic acid. Retinoic acid receptors bind as heterodimers to their target response elements in response to their ligands, all-trans or 9-cis retinoic acid, and regulate gene expression in various biological processes. The RAR/RXR heterodimers bind to the retinoic acid response elements (RARE) composed of tandem 5'-AGGTCA-3' sites known as DR1-DR5 (By similarity). Specifically binds 9-cis retinoic acid (9C-RA).
- Gene Name:
- RXRB
- Uniprot ID:
- P28702
- Molecular Weight:
- 56921.38 Da
References
- Sipes NS, Martin MT, Kothiya P, Reif DM, Judson RS, Richard AM, Houck KA, Dix DJ, Kavlock RJ, Knudsen TB: Profiling 976 ToxCast chemicals across 331 enzymatic and receptor signaling assays. Chem Res Toxicol. 2013 Jun 17;26(6):878-95. doi: 10.1021/tx400021f. Epub 2013 May 16. [23611293 ]
From T3DB