Cyclooctane, 1,2-diethyl-
| Internal ID | 75e74508-39a2-4079-8a75-e52b98e9b8bc |
| Taxonomy | Hydrocarbons > Saturated hydrocarbons > Cycloalkanes |
| IUPAC Name | 1,2-diethylcyclooctane |
| SMILES (Canonical) | CCC1CCCCCCC1CC |
| SMILES (Isomeric) | CCC1CCCCCCC1CC |
| InChI | InChI=1S/C12H24/c1-3-11-9-7-5-6-8-10-12(11)4-2/h11-12H,3-10H2,1-2H3 |
| InChI Key | XDADRYBKGCGTEX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H24 |
| Molecular Weight | 168.32 g/mol |
| Exact Mass | 168.187800766 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 5.90 |
| Atomic LogP (AlogP) | 4.39 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| DTXSID80880827 |
| 23609-46-3 |
| RefChem:335789 |
| DTXCID901022183 |
| XDADRYBKGCGTEX-UHFFFAOYSA-N |
| 1,2-Diethylcyclooctane # |
| SCHEMBL6586869 |
| SCHEMBL9577912 |
| SCHEMBL10867159 |
| SCHEMBL10991340 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9952 | 99.52% |
| Caco-2 | + | 0.9392 | 93.92% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.7714 | 77.14% |
| Subcellular localzation | Lysosomes | 0.7115 | 71.15% |
| OATP2B1 inhibitior | - | 0.8390 | 83.90% |
| OATP1B1 inhibitior | + | 0.9720 | 97.20% |
| OATP1B3 inhibitior | + | 0.9531 | 95.31% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.8829 | 88.29% |
| P-glycoprotein inhibitior | - | 0.9659 | 96.59% |
| P-glycoprotein substrate | - | 0.9610 | 96.10% |
| CYP3A4 substrate | - | 0.7566 | 75.66% |
| CYP2C9 substrate | - | 0.8153 | 81.53% |
| CYP2D6 substrate | - | 0.7243 | 72.43% |
| CYP3A4 inhibition | - | 0.9735 | 97.35% |
| CYP2C9 inhibition | - | 0.9079 | 90.79% |
| CYP2C19 inhibition | - | 0.9107 | 91.07% |
| CYP2D6 inhibition | - | 0.9366 | 93.66% |
| CYP1A2 inhibition | - | 0.6475 | 64.75% |
| CYP2C8 inhibition | - | 0.9642 | 96.42% |
| CYP inhibitory promiscuity | - | 0.7040 | 70.40% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7000 | 70.00% |
| Carcinogenicity (trinary) | Non-required | 0.5744 | 57.44% |
| Eye corrosion | + | 0.9494 | 94.94% |
| Eye irritation | + | 0.9857 | 98.57% |
| Skin irritation | + | 0.5887 | 58.87% |
| Skin corrosion | - | 0.9659 | 96.59% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4743 | 47.43% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.6657 | 66.57% |
| skin sensitisation | + | 0.9182 | 91.82% |
| Respiratory toxicity | - | 0.6889 | 68.89% |
| Reproductive toxicity | - | 0.7784 | 77.84% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.6264 | 62.64% |
| Acute Oral Toxicity (c) | IV | 0.5845 | 58.45% |
| Estrogen receptor binding | - | 0.8465 | 84.65% |
| Androgen receptor binding | - | 0.7398 | 73.98% |
| Thyroid receptor binding | - | 0.8295 | 82.95% |
| Glucocorticoid receptor binding | - | 0.8871 | 88.71% |
| Aromatase binding | - | 0.8185 | 81.85% |
| PPAR gamma | - | 0.9022 | 90.22% |
| Honey bee toxicity | - | 0.9854 | 98.54% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9798 | 97.98% |
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 | 93.26% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.01% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.92% | 97.09% |
| CHEMBL3012 | Q13946 | Phosphodiesterase 7A | 86.77% | 99.29% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.04% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.85% | 98.95% |
| CHEMBL1968 | P07099 | Epoxide hydrolase 1 | 85.68% | 98.57% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.73% | 95.50% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 82.19% | 90.71% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.99% | 92.62% |
| CHEMBL4660 | P28907 | Lymphocyte differentiation antigen CD38 | 81.93% | 95.27% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 81.08% | 99.18% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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