4-(1-Hydroxyethyl)cyclohexan-1-one
| Internal ID | f4f32331-44a0-4dde-8bc7-370321aa3965 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols |
| IUPAC Name | 4-(1-hydroxyethyl)cyclohexan-1-one |
| SMILES (Canonical) | CC(C1CCC(=O)CC1)O |
| SMILES (Isomeric) | CC(C1CCC(=O)CC1)O |
| InChI | InChI=1S/C8H14O2/c1-6(9)7-2-4-8(10)5-3-7/h6-7,9H,2-5H2,1H3 |
| InChI Key | HULMWORCWDJDCV-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C8H14O2 |
| Molecular Weight | 142.20 g/mol |
| Exact Mass | 142.099379685 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 0.40 |
| Atomic LogP (AlogP) | 1.13 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9964 | 99.64% |
| Caco-2 | + | 0.6131 | 61.31% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8620 | 86.20% |
| OATP2B1 inhibitior | - | 0.8378 | 83.78% |
| OATP1B1 inhibitior | + | 0.9745 | 97.45% |
| OATP1B3 inhibitior | + | 0.9550 | 95.50% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.9396 | 93.96% |
| P-glycoprotein inhibitior | - | 0.9855 | 98.55% |
| P-glycoprotein substrate | - | 0.9609 | 96.09% |
| CYP3A4 substrate | - | 0.7329 | 73.29% |
| CYP2C9 substrate | - | 0.8197 | 81.97% |
| CYP2D6 substrate | - | 0.7523 | 75.23% |
| CYP3A4 inhibition | - | 0.9313 | 93.13% |
| CYP2C9 inhibition | - | 0.9198 | 91.98% |
| CYP2C19 inhibition | - | 0.9496 | 94.96% |
| CYP2D6 inhibition | - | 0.9537 | 95.37% |
| CYP1A2 inhibition | - | 0.8147 | 81.47% |
| CYP2C8 inhibition | - | 0.9971 | 99.71% |
| CYP inhibitory promiscuity | - | 0.9757 | 97.57% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.6918 | 69.18% |
| Eye corrosion | + | 0.8477 | 84.77% |
| Eye irritation | + | 0.9555 | 95.55% |
| Skin irritation | + | 0.8384 | 83.84% |
| Skin corrosion | - | 0.6358 | 63.58% |
| Ames mutagenesis | - | 0.9000 | 90.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6571 | 65.71% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.6658 | 66.58% |
| skin sensitisation | + | 0.5207 | 52.07% |
| Respiratory toxicity | - | 0.7000 | 70.00% |
| Reproductive toxicity | - | 0.7467 | 74.67% |
| Mitochondrial toxicity | - | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.6629 | 66.29% |
| Acute Oral Toxicity (c) | III | 0.7821 | 78.21% |
| Estrogen receptor binding | - | 0.9437 | 94.37% |
| Androgen receptor binding | - | 0.8500 | 85.00% |
| Thyroid receptor binding | - | 0.8979 | 89.79% |
| Glucocorticoid receptor binding | - | 0.8239 | 82.39% |
| Aromatase binding | - | 0.9240 | 92.40% |
| PPAR gamma | - | 0.9137 | 91.37% |
| Honey bee toxicity | - | 0.9720 | 97.20% |
| Biodegradation | + | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.8100 | 81.00% |
| Fish aquatic toxicity | + | 0.6400 | 64.00% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 92.27% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.67% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.44% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.99% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.80% | 91.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.04% | 95.89% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.94% | 93.04% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.74% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 14482736 |
| LOTUS | LTS0119950 |
| wikiData | Q105033909 |