4-ACETYL-6-TERT-BUTYL-1,1-DIMETHYLINDANE
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | 4-ACETYL-6-TERT-BUTYL-1,1-DIMETHYLINDANE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 13171-00-1 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 61585 |
| IUPAC Name | 1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)ethanone |
| InChI | InChI=1S/C17H24O/c1-11(18)14-9-12(16(2,3)4)10-15-13(14)7-8-17(15,5)6/h9-10H,7-8H2,1-6H3 |
| InChI Key | IKTHMQYJOWTSJO-UHFFFAOYSA-N |
| Canonical SMILES | CC(=O)C1=CC(=CC2=C1CCC2(C)C)C(C)(C)C |
| Molecular Formula | C17H24O |
| Wikipedia | 4-acetyl-6-tert-butyl-1,1-dimethylindane |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 244.378 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 2 |
| Complexity | 334.0 |
| 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 Y A A A A A w A A A A A A A A A G A B A A A A G g A A A A A A D g S A m A A y A I A A A A C I A q B S A A A C A A A k A A A A i A E A A M g I I D K A F R C A I Q A g g A A I i Y c I i M C P w A A C A A A Q A A C A A A Q A A C A A A Q A A C A A A A A = = |
| Topological Polar Surface Area | 17.1 |
| Monoisotopic Mass | 244.183 |
| Exact Mass | 244.183 |
| XLogP3 | None |
| XLogP3-AA | 5.0 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| 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+ | 0.9934 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.7790 |
| P-glycoprotein Substrate | Non-substrate | 0.5191 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7324 |
| Non-inhibitor | 0.6617 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8357 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5126 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7965 |
| CYP450 2D6 Substrate | Non-substrate | 0.8142 |
| CYP450 3A4 Substrate | Substrate | 0.6130 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5148 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8634 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8926 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7694 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9071 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7956 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9742 |
| Non-inhibitor | 0.7592 | |
| AMES Toxicity | Non AMES toxic | 0.9132 |
| Carcinogens | Non-carcinogens | 0.7765 |
| Fish Toxicity | High FHMT | 0.8563 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8555 |
| Honey Bee Toxicity | High HBT | 0.7304 |
| Biodegradation | Not ready biodegradable | 0.6426 |
| Acute Oral Toxicity | III | 0.5062 |
| Carcinogenicity (Three-class) | Non-required | 0.5406 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.7110 | LogS |
| Caco-2 Permeability | 1.9283 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6072 | LD50, mol/kg |
| Fish Toxicity | 0.7585 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.6819 | 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 | Indanes |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Indanes |
| Alternative Parents | |
| Molecular Framework | Aromatic homopolycyclic compounds |
| Substituents | Indane - Acetophenone - Aryl alkyl ketone - Aryl ketone - Ketone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homopolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as indanes. These are compounds containing an indane moiety, which consists of a cyclopentane fused to a benzene ring. |
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 ]
- 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. The high affinity ligand for RXRs is 9-cis retinoic acid. RXRA serves as a common heterodimeric partner for a number of nuclear receptors. The RXR/RAR heterodimers bind to the retinoic acid response elements (RARE) composed of tandem 5'-AGGTCA-3' sites known as DR1-DR5. In the absence of ligand, the RXR-RAR heterodimers associate with a multiprotein complex containing transcription corepressors that induce histone acetylation, chromatin condensation and transcriptional suppression. On ligand binding, the corepressors dissociate from the receptors and associate with the coactivators leading to transcriptional activation. The RXRA/PPARA heterodimer is required for PPARA transcriptional activity on fatty acid oxidation genes such as ACOX1 and the P450 system genes.
- Gene Name:
- RXRA
- Uniprot ID:
- P19793
- Molecular Weight:
- 50810.835 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 ]
- General Function:
- Zinc ion binding
- Specific Function:
- Nuclear receptor that binds and is activated by variety of endogenous and xenobiotic compounds. Transcription factor that activates the transcription of multiple genes involved in the metabolism and secretion of potentially harmful xenobiotics, drugs and endogenous compounds. Activated by the antibiotic rifampicin and various plant metabolites, such as hyperforin, guggulipid, colupulone, and isoflavones. Response to specific ligands is species-specific. Activated by naturally occurring steroids, such as pregnenolone and progesterone. Binds to a response element in the promoters of the CYP3A4 and ABCB1/MDR1 genes.
- Gene Name:
- NR1I2
- Uniprot ID:
- O75469
- Molecular Weight:
- 49761.245 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