6,6-Dimethyl-2-heptanone
| Internal ID | c99555e8-02a4-42f1-a44c-358e7c5cf4f5 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Ketones |
| IUPAC Name | 6,6-dimethylheptan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H18O/c1-8(10)6-5-7-9(2,3)4/h5-7H2,1-4H3 |
| InChI Key | MEOMYWBRBMUTFW-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C9H18O |
| Molecular Weight | 142.24 g/mol |
| Exact Mass | 142.135765193 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 2.79 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| 6-dimethyl-2-heptanone |
| 6,6-dimethyl-2-heptanone |
| 6,6-dimethyl-heptan-2-one |
| SCHEMBL1781286 |
| AKOS010742398 |
| EN300-1856408 |
| 1213771-74-4 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9894 | 98.94% |
| Caco-2 | + | 0.9015 | 90.15% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.4956 | 49.56% |
| OATP2B1 inhibitior | - | 0.8510 | 85.10% |
| OATP1B1 inhibitior | + | 0.9419 | 94.19% |
| OATP1B3 inhibitior | + | 0.9499 | 94.99% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8568 | 85.68% |
| P-glycoprotein inhibitior | - | 0.9827 | 98.27% |
| P-glycoprotein substrate | - | 0.9430 | 94.30% |
| CYP3A4 substrate | - | 0.6866 | 68.66% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7863 | 78.63% |
| CYP3A4 inhibition | - | 0.9592 | 95.92% |
| CYP2C9 inhibition | - | 0.9256 | 92.56% |
| CYP2C19 inhibition | - | 0.9444 | 94.44% |
| CYP2D6 inhibition | - | 0.9593 | 95.93% |
| CYP1A2 inhibition | - | 0.6219 | 62.19% |
| CYP2C8 inhibition | - | 0.9901 | 99.01% |
| CYP inhibitory promiscuity | - | 0.9250 | 92.50% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5300 | 53.00% |
| Carcinogenicity (trinary) | Non-required | 0.6516 | 65.16% |
| Eye corrosion | + | 0.9591 | 95.91% |
| Eye irritation | + | 0.9921 | 99.21% |
| Skin irritation | + | 0.8870 | 88.70% |
| Skin corrosion | - | 0.9383 | 93.83% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8024 | 80.24% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | - | 0.5299 | 52.99% |
| skin sensitisation | + | 0.9466 | 94.66% |
| Respiratory toxicity | - | 0.7000 | 70.00% |
| Reproductive toxicity | - | 0.9556 | 95.56% |
| Mitochondrial toxicity | - | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.4862 | 48.62% |
| Acute Oral Toxicity (c) | III | 0.6732 | 67.32% |
| Estrogen receptor binding | - | 0.9307 | 93.07% |
| Androgen receptor binding | - | 0.9553 | 95.53% |
| Thyroid receptor binding | - | 0.8894 | 88.94% |
| Glucocorticoid receptor binding | - | 0.9249 | 92.49% |
| Aromatase binding | - | 0.9189 | 91.89% |
| PPAR gamma | - | 0.9402 | 94.02% |
| Honey bee toxicity | - | 0.9645 | 96.45% |
| Biodegradation | + | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.8100 | 81.00% |
| Fish aquatic toxicity | - | 0.6919 | 69.19% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.27% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.10% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.55% | 97.25% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.48% | 99.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 13183883 |
| LOTUS | LTS0182930 |
| wikiData | Q104253637 |