(Cyclohex-1-en-1-yl)methanol
| Internal ID | 4452775d-8316-4f00-9cd6-4f79302257a6 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Primary alcohols |
| IUPAC Name | cyclohexen-1-ylmethanol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C7H12O/c8-6-7-4-2-1-3-5-7/h4,8H,1-3,5-6H2 |
| InChI Key | QBJOHGAEIAUULA-UHFFFAOYSA-N |
| Popularity | 35 references in papers |
| Molecular Formula | C7H12O |
| Molecular Weight | 112.17 g/mol |
| Exact Mass | 112.088815002 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 1.48 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| 4845-04-9 |
| 1-Cyclohexenemethanol |
| cyclohexen-1-ylmethanol |
| Cyclohexenemethanol |
| cyclohex-1-en-1-ylmethanol |
| (Cyclohex-1-en-1-yl)methanol |
| 1-Cyclohexenylmethanol |
| 1-Hydroxymethylcyclohexene |
| 112170-65-7 |
| NSC-249806 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9845 | 98.45% |
| Caco-2 | + | 0.8443 | 84.43% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.4376 | 43.76% |
| OATP2B1 inhibitior | - | 0.8489 | 84.89% |
| OATP1B1 inhibitior | + | 0.9505 | 95.05% |
| OATP1B3 inhibitior | + | 0.9487 | 94.87% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | - | 0.9326 | 93.26% |
| P-glycoprotein inhibitior | - | 0.9867 | 98.67% |
| P-glycoprotein substrate | - | 0.9858 | 98.58% |
| CYP3A4 substrate | - | 0.7790 | 77.90% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7062 | 70.62% |
| CYP3A4 inhibition | - | 0.8701 | 87.01% |
| CYP2C9 inhibition | - | 0.8246 | 82.46% |
| CYP2C19 inhibition | - | 0.8644 | 86.44% |
| CYP2D6 inhibition | - | 0.9157 | 91.57% |
| CYP1A2 inhibition | - | 0.8042 | 80.42% |
| CYP2C8 inhibition | - | 0.9565 | 95.65% |
| CYP inhibitory promiscuity | - | 0.6849 | 68.49% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8028 | 80.28% |
| Carcinogenicity (trinary) | Non-required | 0.6236 | 62.36% |
| Eye corrosion | + | 0.7872 | 78.72% |
| Eye irritation | + | 0.9885 | 98.85% |
| Skin irritation | - | 0.5642 | 56.42% |
| Skin corrosion | - | 0.9464 | 94.64% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6709 | 67.09% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | + | 0.8286 | 82.86% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | - | 0.7889 | 78.89% |
| Mitochondrial toxicity | - | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.8442 | 84.42% |
| Acute Oral Toxicity (c) | III | 0.8634 | 86.34% |
| Estrogen receptor binding | - | 0.9567 | 95.67% |
| Androgen receptor binding | - | 0.9105 | 91.05% |
| Thyroid receptor binding | - | 0.9342 | 93.42% |
| Glucocorticoid receptor binding | - | 0.8834 | 88.34% |
| Aromatase binding | - | 0.8547 | 85.47% |
| PPAR gamma | - | 0.8812 | 88.12% |
| Honey bee toxicity | - | 0.9695 | 96.95% |
| Biodegradation | + | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.8479 | 84.79% |
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 | 91.58% | 91.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.42% | 90.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.98% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.89% | 98.95% |
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 | 317542 |
| LOTUS | LTS0152551 |
| wikiData | Q82945986 |