Bicyclo(2.2.2)oct-2-ene
| Internal ID | 2e3ad833-a6d3-4655-8e1a-1c0e1aec3457 |
| Taxonomy | Hydrocarbons > Polycyclic hydrocarbons |
| IUPAC Name | bicyclo[2.2.2]oct-2-ene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C8H12/c1-2-8-5-3-7(1)4-6-8/h1-2,7-8H,3-6H2 |
| InChI Key | VIQRCOQXIHFJND-UHFFFAOYSA-N |
| Popularity | 38 references in papers |
| Molecular Formula | C8H12 |
| Molecular Weight | 108.18 g/mol |
| Exact Mass | 108.093900383 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 2.36 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| 931-64-6 |
| BICYCLO(2.2.2)OCT-2-ENE |
| DTXSID40239271 |
| RefChem:119697 |
| DTXCID60161762 |
| 2,2,2-Bicyclo-2-octene |
| Bicyclo[2.2.2]octene |
| 2,2,2-Bicyclooctene-2 |
| 3,6-Endoethylenecyclohexene |
| SCHEMBL56991 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9919 | 99.19% |
| Caco-2 | + | 0.6369 | 63.69% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.7429 | 74.29% |
| Subcellular localzation | Plasma membrane | 0.4300 | 43.00% |
| OATP2B1 inhibitior | - | 0.8535 | 85.35% |
| OATP1B1 inhibitior | + | 0.9796 | 97.96% |
| OATP1B3 inhibitior | + | 0.9533 | 95.33% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.9591 | 95.91% |
| P-glycoprotein inhibitior | - | 0.9850 | 98.50% |
| P-glycoprotein substrate | - | 0.9898 | 98.98% |
| CYP3A4 substrate | - | 0.8010 | 80.10% |
| CYP2C9 substrate | - | 0.7919 | 79.19% |
| CYP2D6 substrate | - | 0.7528 | 75.28% |
| CYP3A4 inhibition | - | 0.9488 | 94.88% |
| CYP2C9 inhibition | - | 0.8685 | 86.85% |
| CYP2C19 inhibition | - | 0.8678 | 86.78% |
| CYP2D6 inhibition | - | 0.9521 | 95.21% |
| CYP1A2 inhibition | - | 0.6382 | 63.82% |
| CYP2C8 inhibition | - | 0.9907 | 99.07% |
| CYP inhibitory promiscuity | - | 0.5069 | 50.69% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6400 | 64.00% |
| Carcinogenicity (trinary) | Warning | 0.4360 | 43.60% |
| Eye corrosion | + | 0.9654 | 96.54% |
| Eye irritation | + | 0.9804 | 98.04% |
| Skin irritation | + | 0.7387 | 73.87% |
| Skin corrosion | + | 0.5405 | 54.05% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6530 | 65.30% |
| Micronuclear | - | 0.9758 | 97.58% |
| Hepatotoxicity | + | 0.7802 | 78.02% |
| skin sensitisation | + | 0.8020 | 80.20% |
| Respiratory toxicity | - | 0.8111 | 81.11% |
| Reproductive toxicity | - | 0.8222 | 82.22% |
| Mitochondrial toxicity | - | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.5278 | 52.78% |
| Acute Oral Toxicity (c) | III | 0.8641 | 86.41% |
| Estrogen receptor binding | - | 0.9067 | 90.67% |
| Androgen receptor binding | - | 0.9437 | 94.37% |
| Thyroid receptor binding | - | 0.8935 | 89.35% |
| Glucocorticoid receptor binding | - | 0.8040 | 80.40% |
| Aromatase binding | - | 0.8300 | 83.00% |
| PPAR gamma | - | 0.9257 | 92.57% |
| Honey bee toxicity | - | 0.8287 | 82.87% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 0.9754 | 97.54% |
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 |
|---|---|---|---|---|
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.58% | 97.09% |
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