1-Cyclooctene
| Internal ID | 1c0aa301-448b-4acd-902d-99b687cb0f95 |
| Taxonomy | Hydrocarbons > Unsaturated hydrocarbons > Olefins > Cyclic olefins > Cycloalkenes |
| IUPAC Name | cyclooctene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C8H14/c1-2-4-6-8-7-5-3-1/h1-2H,3-8H2 |
| InChI Key | URYYVOIYTNXXBN-UHFFFAOYSA-N |
| Popularity | 193 references in papers |
| Molecular Formula | C8H14 |
| Molecular Weight | 110.20 g/mol |
| Exact Mass | 110.109550447 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 2.90 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| 931-89-5 |
| NCIOpen2_000391 |
| DTXSID1061310 |
| FT-0623938 |
| FT-0624241 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9915 | 99.15% |
| Caco-2 | + | 0.8703 | 87.03% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.8143 | 81.43% |
| Subcellular localzation | Lysosomes | 0.4705 | 47.05% |
| OATP2B1 inhibitior | - | 0.8593 | 85.93% |
| OATP1B1 inhibitior | + | 0.9671 | 96.71% |
| OATP1B3 inhibitior | + | 0.9641 | 96.41% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.9351 | 93.51% |
| P-glycoprotein inhibitior | - | 0.9871 | 98.71% |
| P-glycoprotein substrate | - | 0.9963 | 99.63% |
| CYP3A4 substrate | - | 0.8342 | 83.42% |
| CYP2C9 substrate | - | 0.7890 | 78.90% |
| CYP2D6 substrate | - | 0.7346 | 73.46% |
| CYP3A4 inhibition | - | 0.9776 | 97.76% |
| CYP2C9 inhibition | - | 0.9160 | 91.60% |
| CYP2C19 inhibition | - | 0.9282 | 92.82% |
| CYP2D6 inhibition | - | 0.9636 | 96.36% |
| CYP1A2 inhibition | - | 0.7230 | 72.30% |
| CYP2C8 inhibition | - | 0.9839 | 98.39% |
| CYP inhibitory promiscuity | - | 0.6954 | 69.54% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5700 | 57.00% |
| Carcinogenicity (trinary) | Warning | 0.4961 | 49.61% |
| Eye corrosion | + | 0.9912 | 99.12% |
| Eye irritation | + | 0.9963 | 99.63% |
| Skin irritation | + | 0.8177 | 81.77% |
| Skin corrosion | - | 0.8057 | 80.57% |
| Ames mutagenesis | - | 0.9600 | 96.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6093 | 60.93% |
| Micronuclear | - | 0.9958 | 99.58% |
| Hepatotoxicity | + | 0.7230 | 72.30% |
| skin sensitisation | + | 0.8213 | 82.13% |
| Respiratory toxicity | - | 0.6889 | 68.89% |
| Reproductive toxicity | - | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.4712 | 47.12% |
| Acute Oral Toxicity (c) | III | 0.8179 | 81.79% |
| Estrogen receptor binding | - | 0.9567 | 95.67% |
| Androgen receptor binding | - | 0.9028 | 90.28% |
| Thyroid receptor binding | - | 0.8865 | 88.65% |
| Glucocorticoid receptor binding | - | 0.8820 | 88.20% |
| Aromatase binding | - | 0.8323 | 83.23% |
| PPAR gamma | - | 0.8600 | 86.00% |
| Honey bee toxicity | - | 0.8865 | 88.65% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.9125 | 91.25% |
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| PubChem | 13609 |
| LOTUS | LTS0201893 |
| wikiData | Q41295522 |