Cyclohexanol, 5-methyl-2-propyl, cis, cis (n-Neoisomenthol)
| Internal ID | 5e941f20-8f9b-41d9-be93-f1b6295d729d |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols > Cyclohexanols |
| IUPAC Name | (1R,2S,5R)-5-methyl-2-propylcyclohexan-1-ol |
| SMILES (Canonical) | CCCC1CCC(CC1O)C |
| SMILES (Isomeric) | CCC[C@H]1CC[C@H](C[C@H]1O)C |
| InChI | InChI=1S/C10H20O/c1-3-4-9-6-5-8(2)7-10(9)11/h8-11H,3-7H2,1-2H3/t8-,9+,10-/m1/s1 |
| InChI Key | VWXNPISBYOISDJ-KXUCPTDWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H20O |
| Molecular Weight | 156.26 g/mol |
| Exact Mass | 156.151415257 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 2.58 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| Cyclohexanol, 5-methyl-2-propyl, cis, cis (n-Neoisomenthol) |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9956 | 99.56% |
| Caco-2 | + | 0.7695 | 76.95% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6019 | 60.19% |
| OATP2B1 inhibitior | - | 0.8289 | 82.89% |
| OATP1B1 inhibitior | + | 0.9458 | 94.58% |
| OATP1B3 inhibitior | + | 0.9462 | 94.62% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.9465 | 94.65% |
| P-glycoprotein inhibitior | - | 0.9729 | 97.29% |
| P-glycoprotein substrate | - | 0.7499 | 74.99% |
| CYP3A4 substrate | - | 0.5973 | 59.73% |
| CYP2C9 substrate | - | 0.8151 | 81.51% |
| CYP2D6 substrate | - | 0.6696 | 66.96% |
| CYP3A4 inhibition | - | 0.8742 | 87.42% |
| CYP2C9 inhibition | - | 0.8688 | 86.88% |
| CYP2C19 inhibition | - | 0.8973 | 89.73% |
| CYP2D6 inhibition | - | 0.8906 | 89.06% |
| CYP1A2 inhibition | - | 0.6835 | 68.35% |
| CYP2C8 inhibition | - | 0.9718 | 97.18% |
| CYP inhibitory promiscuity | - | 0.8577 | 85.77% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.7344 | 73.44% |
| Eye corrosion | + | 0.4856 | 48.56% |
| Eye irritation | + | 0.8474 | 84.74% |
| Skin irritation | + | 0.6986 | 69.86% |
| Skin corrosion | + | 0.5932 | 59.32% |
| Ames mutagenesis | - | 0.8154 | 81.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5295 | 52.95% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.7426 | 74.26% |
| skin sensitisation | + | 0.9126 | 91.26% |
| Respiratory toxicity | - | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.5044 | 50.44% |
| Mitochondrial toxicity | - | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.5917 | 59.17% |
| Acute Oral Toxicity (c) | III | 0.9051 | 90.51% |
| Estrogen receptor binding | - | 0.9046 | 90.46% |
| Androgen receptor binding | - | 0.7822 | 78.22% |
| Thyroid receptor binding | - | 0.8068 | 80.68% |
| Glucocorticoid receptor binding | - | 0.8866 | 88.66% |
| Aromatase binding | - | 0.8554 | 85.54% |
| PPAR gamma | - | 0.9197 | 91.97% |
| Honey bee toxicity | - | 0.9559 | 95.59% |
| Biodegradation | + | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5232 | 52.32% |
| Fish aquatic toxicity | + | 0.9289 | 92.89% |
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 | 96.52% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.11% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.45% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.23% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.76% | 98.95% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 82.00% | 98.46% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.96% | 96.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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