2-Cyclohexene-1-ethanol
| Internal ID | d3406a46-37fa-42c5-b58f-4d4a26b7bda2 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Primary alcohols |
| IUPAC Name | 2-cyclohex-2-en-1-ylethanol |
| SMILES (Canonical) | C1CC=CC(C1)CCO |
| SMILES (Isomeric) | C1CC=CC(C1)CCO |
| InChI | InChI=1S/C8H14O/c9-7-6-8-4-2-1-3-5-8/h2,4,8-9H,1,3,5-7H2 |
| InChI Key | NXKMMWGHYIZNSK-UHFFFAOYSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C8H14O |
| Molecular Weight | 126.20 g/mol |
| Exact Mass | 126.104465066 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 1.73 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| 16452-34-9 |
| DTXSID10455663 |
| RefChem:259853 |
| DTXCID00406482 |
| 2-(cyclohex-2-en-1-yl)ethan-1-ol |
| 2-(2-cyclohexen-1-yl)ethanol |
| 2-cyclohex-2-en-1-ylethanol |
| 2-(CYCLOHEX-2-EN-1-YL)ETHANOL |
| SCHEMBL7518507 |
| SCHEMBL21980551 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9852 | 98.52% |
| Caco-2 | + | 0.7602 | 76.02% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Lysosomes | 0.4000 | 40.00% |
| OATP2B1 inhibitior | - | 0.8550 | 85.50% |
| OATP1B1 inhibitior | + | 0.9376 | 93.76% |
| OATP1B3 inhibitior | + | 0.9450 | 94.50% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.9023 | 90.23% |
| P-glycoprotein inhibitior | - | 0.9844 | 98.44% |
| P-glycoprotein substrate | - | 0.9657 | 96.57% |
| CYP3A4 substrate | - | 0.7088 | 70.88% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7284 | 72.84% |
| CYP3A4 inhibition | - | 0.9109 | 91.09% |
| CYP2C9 inhibition | - | 0.9005 | 90.05% |
| CYP2C19 inhibition | - | 0.9148 | 91.48% |
| CYP2D6 inhibition | - | 0.9439 | 94.39% |
| CYP1A2 inhibition | - | 0.8052 | 80.52% |
| CYP2C8 inhibition | - | 0.9324 | 93.24% |
| CYP inhibitory promiscuity | - | 0.8100 | 81.00% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8228 | 82.28% |
| Carcinogenicity (trinary) | Non-required | 0.7106 | 71.06% |
| Eye corrosion | + | 0.9206 | 92.06% |
| Eye irritation | + | 0.9857 | 98.57% |
| Skin irritation | + | 0.7987 | 79.87% |
| Skin corrosion | - | 0.9057 | 90.57% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6234 | 62.34% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | + | 0.5334 | 53.34% |
| skin sensitisation | + | 0.8374 | 83.74% |
| Respiratory toxicity | - | 0.7444 | 74.44% |
| Reproductive toxicity | - | 0.8000 | 80.00% |
| Mitochondrial toxicity | - | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.6253 | 62.53% |
| Acute Oral Toxicity (c) | III | 0.8838 | 88.38% |
| Estrogen receptor binding | - | 0.9366 | 93.66% |
| Androgen receptor binding | - | 0.9358 | 93.58% |
| Thyroid receptor binding | - | 0.8465 | 84.65% |
| Glucocorticoid receptor binding | - | 0.7669 | 76.69% |
| Aromatase binding | - | 0.8448 | 84.48% |
| PPAR gamma | - | 0.8463 | 84.63% |
| Honey bee toxicity | - | 0.9458 | 94.58% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.8800 | 88.00% |
| Fish aquatic toxicity | - | 0.5500 | 55.00% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.82% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.64% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.36% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.58% | 96.09% |
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 | 11116070 |
| LOTUS | LTS0273297 |
| wikiData | Q82277767 |