DIISOBUTYL KETONE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | DIISOBUTYL KETONE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 108-83-8 |
| Regnum |
175.105 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 7958 |
| IUPAC Name | 2,6-dimethylheptan-4-one |
| InChI | InChI=1S/C9H18O/c1-7(2)5-9(10)6-8(3)4/h7-8H,5-6H2,1-4H3 |
| InChI Key | PTTPXKJBFFKCEK-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)CC(=O)CC(C)C |
| Molecular Formula | C9H18O |
| Wikipedia | diisobutyl ketone |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 142.242 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 4 |
| Complexity | 91.3 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w 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 A A A A A A A A A A A A A A A A A G g A A A A A A D Q S A g A A C A A A A A A A I A I A Q A A A A A A A A A A A A A A E A A A A A A B I A A A A A A A A A A A A A A A E A g E A 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 A A A A = = |
| Topological Polar Surface Area | 17.1 |
| Monoisotopic Mass | 142.136 |
| Exact Mass | 142.136 |
| XLogP3 | None |
| XLogP3-AA | 2.5 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| 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+ | 0.9900 |
| Human Intestinal Absorption | HIA+ | 0.9918 |
| Caco-2 Permeability | Caco2+ | 0.7716 |
| P-glycoprotein Substrate | Non-substrate | 0.7888 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7961 |
| Non-inhibitor | 0.8662 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9228 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5729 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8326 |
| CYP450 2D6 Substrate | Non-substrate | 0.8516 |
| CYP450 3A4 Substrate | Non-substrate | 0.6059 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7512 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9482 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9490 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9348 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9663 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8995 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9398 |
| Non-inhibitor | 0.8905 | |
| AMES Toxicity | Non AMES toxic | 0.9553 |
| Carcinogens | Carcinogens | 0.7685 |
| Fish Toxicity | Low FHMT | 0.6464 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.7883 |
| Honey Bee Toxicity | High HBT | 0.7973 |
| Biodegradation | Ready biodegradable | 0.7783 |
| Acute Oral Toxicity | III | 0.5312 |
| Carcinogenicity (Three-class) | Non-required | 0.6274 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.5463 | LogS |
| Caco-2 Permeability | 1.4637 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.4242 | LD50, mol/kg |
| Fish Toxicity | 2.6962 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.7749 | 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 | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Carbonyl compounds |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Ketones |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Ketone - Organic oxide - Hydrocarbon derivative - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. |
From ClassyFire
Targets
- General Function:
- Zinc ion binding
- Specific Function:
- Nuclear hormone receptor. The steroid hormones and their receptors are involved in the regulation of eukaryotic gene expression and affect cellular proliferation and differentiation in target tissues. Ligand-dependent nuclear transactivation involves either direct homodimer binding to a palindromic estrogen response element (ERE) sequence or association with other DNA-binding transcription factors, such as AP-1/c-Jun, c-Fos, ATF-2, Sp1 and Sp3, to mediate ERE-independent signaling. Ligand binding induces a conformational change allowing subsequent or combinatorial association with multiprotein coactivator complexes through LXXLL motifs of their respective components. Mutual transrepression occurs between the estrogen receptor (ER) and NF-kappa-B in a cell-type specific manner. Decreases NF-kappa-B DNA-binding activity and inhibits NF-kappa-B-mediated transcription from the IL6 promoter and displace RELA/p65 and associated coregulators from the promoter. Recruited to the NF-kappa-B response element of the CCL2 and IL8 promoters and can displace CREBBP. Present with NF-kappa-B components RELA/p65 and NFKB1/p50 on ERE sequences. Can also act synergistically with NF-kappa-B to activate transcription involving respective recruitment adjacent response elements; the function involves CREBBP. Can activate the transcriptional activity of TFF1. Also mediates membrane-initiated estrogen signaling involving various kinase cascades. Isoform 3 is involved in activation of NOS3 and endothelial nitric oxide production. Isoforms lacking one or several functional domains are thought to modulate transcriptional activity by competitive ligand or DNA binding and/or heterodimerization with the full length receptor. Essential for MTA1-mediated transcriptional regulation of BRCA1 and BCAS3. Isoform 3 can bind to ERE and inhibit isoform 1.
- Gene Name:
- ESR1
- Uniprot ID:
- P03372
- Molecular Weight:
- 66215.45 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