Methylcyclooctane
| Internal ID | 921c7290-c348-4c81-894b-3bc929c0c535 |
| Taxonomy | Hydrocarbons > Saturated hydrocarbons > Cycloalkanes |
| IUPAC Name | methylcyclooctane |
| SMILES (Canonical) | CC1CCCCCCC1 |
| SMILES (Isomeric) | CC1CCCCCCC1 |
| InChI | InChI=1S/C9H18/c1-9-7-5-3-2-4-6-8-9/h9H,2-8H2,1H3 |
| InChI Key | POCNHGFJLGYFIK-UHFFFAOYSA-N |
| Popularity | 11 references in papers |
| Molecular Formula | C9H18 |
| Molecular Weight | 126.24 g/mol |
| Exact Mass | 126.140850574 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 3.37 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| 1502-38-1 |
| DTXSID20164491 |
| RefChem:1082652 |
| DTXCID9086982 |
| METHYLCYCLOOCTANE |
| CYCLO OCTANE METHYL |
| SCHEMBL5429 |
| SCHEMBL5430 |
| SCHEMBL147736 |
| SCHEMBL150409 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9936 | 99.36% |
| Caco-2 | + | 0.8708 | 87.08% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.7857 | 78.57% |
| Subcellular localzation | Lysosomes | 0.7601 | 76.01% |
| OATP2B1 inhibitior | - | 0.8411 | 84.11% |
| OATP1B1 inhibitior | + | 0.9760 | 97.60% |
| OATP1B3 inhibitior | + | 0.9641 | 96.41% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.9598 | 95.98% |
| P-glycoprotein inhibitior | - | 0.9867 | 98.67% |
| P-glycoprotein substrate | - | 0.9833 | 98.33% |
| CYP3A4 substrate | - | 0.7448 | 74.48% |
| CYP2C9 substrate | - | 0.8078 | 80.78% |
| CYP2D6 substrate | - | 0.7481 | 74.81% |
| CYP3A4 inhibition | - | 0.9827 | 98.27% |
| CYP2C9 inhibition | - | 0.9499 | 94.99% |
| CYP2C19 inhibition | - | 0.9554 | 95.54% |
| CYP2D6 inhibition | - | 0.9637 | 96.37% |
| CYP1A2 inhibition | - | 0.7393 | 73.93% |
| CYP2C8 inhibition | - | 0.9891 | 98.91% |
| CYP inhibitory promiscuity | - | 0.9081 | 90.81% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6800 | 68.00% |
| Carcinogenicity (trinary) | Non-required | 0.5165 | 51.65% |
| Eye corrosion | + | 0.9885 | 98.85% |
| Eye irritation | + | 0.9932 | 99.32% |
| Skin irritation | + | 0.8545 | 85.45% |
| Skin corrosion | - | 0.8153 | 81.53% |
| Ames mutagenesis | - | 0.9600 | 96.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6272 | 62.72% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.6782 | 67.82% |
| skin sensitisation | + | 0.8711 | 87.11% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | - | 0.9771 | 97.71% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.4881 | 48.81% |
| Acute Oral Toxicity (c) | III | 0.7431 | 74.31% |
| Estrogen receptor binding | - | 0.9408 | 94.08% |
| Androgen receptor binding | - | 0.9056 | 90.56% |
| Thyroid receptor binding | - | 0.8810 | 88.10% |
| Glucocorticoid receptor binding | - | 0.9180 | 91.80% |
| Aromatase binding | - | 0.8716 | 87.16% |
| PPAR gamma | - | 0.9327 | 93.27% |
| Honey bee toxicity | - | 0.9609 | 96.09% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9694 | 96.94% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.85% | 97.25% |
| CHEMBL4660 | P28907 | Lymphocyte differentiation antigen CD38 | 88.49% | 95.27% |
| CHEMBL3012 | Q13946 | Phosphodiesterase 7A | 87.66% | 99.29% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.19% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.80% | 96.09% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 84.66% | 99.18% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 82.69% | 86.00% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 81.63% | 90.71% |
| CHEMBL1968 | P07099 | Epoxide hydrolase 1 | 81.50% | 98.57% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.90% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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