1-Methylcyclohexane-1,4-diol
| Internal ID | f47901e6-2fbf-4b77-93c1-14bcde42fe09 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols > Cyclohexanols |
| IUPAC Name | 1-methylcyclohexane-1,4-diol |
| SMILES (Canonical) | CC1(CCC(CC1)O)O |
| SMILES (Isomeric) | CC1(CCC(CC1)O)O |
| InChI | InChI=1S/C7H14O2/c1-7(9)4-2-6(8)3-5-7/h6,8-9H,2-5H2,1H3 |
| InChI Key | YXZQSMBYXJWRSP-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C7H14O2 |
| Molecular Weight | 130.18 g/mol |
| Exact Mass | 130.099379685 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 0.40 |
| Atomic LogP (AlogP) | 0.67 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| 1-methylcyclohexane-1,4-diol |
| 124899-25-8 |
| 89794-52-5 |
| trans-1-Methylcyclohexane-1,4-diol |
| 124899-26-9 |
| 1,4-Cyclohexanediol, 1-methyl-, cis- |
| 1,4-Cyclohexanediol, 1-methyl-, trans- |
| VI9AMU5JAA |
| KMA7PV6VZ7 |
| 9AKY4YF27R |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9962 | 99.62% |
| Caco-2 | + | 0.7254 | 72.54% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.7483 | 74.83% |
| OATP2B1 inhibitior | - | 0.8455 | 84.55% |
| OATP1B1 inhibitior | + | 0.9573 | 95.73% |
| OATP1B3 inhibitior | + | 0.9634 | 96.34% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.9739 | 97.39% |
| P-glycoprotein inhibitior | - | 0.9886 | 98.86% |
| P-glycoprotein substrate | - | 0.9650 | 96.50% |
| CYP3A4 substrate | - | 0.5670 | 56.70% |
| CYP2C9 substrate | - | 0.8165 | 81.65% |
| CYP2D6 substrate | - | 0.7342 | 73.42% |
| CYP3A4 inhibition | - | 0.9409 | 94.09% |
| CYP2C9 inhibition | - | 0.9102 | 91.02% |
| CYP2C19 inhibition | - | 0.9468 | 94.68% |
| CYP2D6 inhibition | - | 0.9553 | 95.53% |
| CYP1A2 inhibition | - | 0.8106 | 81.06% |
| CYP2C8 inhibition | - | 0.9845 | 98.45% |
| CYP inhibitory promiscuity | - | 0.9776 | 97.76% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.6457 | 64.57% |
| Eye corrosion | + | 0.4605 | 46.05% |
| Eye irritation | + | 0.9602 | 96.02% |
| Skin irritation | + | 0.6579 | 65.79% |
| Skin corrosion | - | 0.8285 | 82.85% |
| Ames mutagenesis | - | 0.7845 | 78.45% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6865 | 68.65% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.5336 | 53.36% |
| skin sensitisation | + | 0.6824 | 68.24% |
| Respiratory toxicity | - | 0.7000 | 70.00% |
| Reproductive toxicity | - | 0.7470 | 74.70% |
| Mitochondrial toxicity | - | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.5918 | 59.18% |
| Acute Oral Toxicity (c) | III | 0.8796 | 87.96% |
| Estrogen receptor binding | - | 0.9248 | 92.48% |
| Androgen receptor binding | - | 0.8596 | 85.96% |
| Thyroid receptor binding | - | 0.8443 | 84.43% |
| Glucocorticoid receptor binding | - | 0.8820 | 88.20% |
| Aromatase binding | - | 0.8842 | 88.42% |
| PPAR gamma | - | 0.9520 | 95.20% |
| Honey bee toxicity | - | 0.9137 | 91.37% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | - | 0.4008 | 40.08% |
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 | 91.13% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.84% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.47% | 97.25% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 84.93% | 83.82% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.76% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.81% | 92.94% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.51% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.58% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.74% | 90.17% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.33% | 95.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.15% | 95.89% |
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 | 14449682 |
| LOTUS | LTS0081468 |
| wikiData | Q105368339 |