3-Ethyl-3-hexene
| Internal ID | 2534a794-ccf1-4143-ad61-1f183cca13d4 |
| Taxonomy | Hydrocarbons > Unsaturated hydrocarbons > Branched unsaturated hydrocarbons |
| IUPAC Name | 3-ethylhex-3-ene |
| SMILES (Canonical) | CCC=C(CC)CC |
| SMILES (Isomeric) | CCC=C(CC)CC |
| InChI | InChI=1S/C8H16/c1-4-7-8(5-2)6-3/h7H,4-6H2,1-3H3 |
| InChI Key | AUJLDZJNMXNESO-UHFFFAOYSA-N |
| Popularity | 7 references in papers |
| Molecular Formula | C8H16 |
| Molecular Weight | 112.21 g/mol |
| Exact Mass | 112.125200510 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 3.14 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| 3-ethylhex-3-ene |
| 16789-51-8 |
| (C2H5)2C=CHC2H5 |
| 3-Hexene, 3-ethyl- |
| 3-Hexene, 3-ethyl |
| DTXSID70168424 |
| AUJLDZJNMXNESO-UHFFFAOYSA-N |
| MFCD00059249 |
| FT-0692149 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9931 | 99.31% |
| Caco-2 | + | 0.9610 | 96.10% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Lysosomes | 0.4463 | 44.63% |
| OATP2B1 inhibitior | - | 0.8584 | 85.84% |
| OATP1B1 inhibitior | + | 0.9306 | 93.06% |
| OATP1B3 inhibitior | + | 0.9491 | 94.91% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.8996 | 89.96% |
| P-glycoprotein inhibitior | - | 0.9846 | 98.46% |
| P-glycoprotein substrate | - | 0.9729 | 97.29% |
| CYP3A4 substrate | - | 0.7706 | 77.06% |
| CYP2C9 substrate | - | 0.8315 | 83.15% |
| CYP2D6 substrate | - | 0.7358 | 73.58% |
| CYP3A4 inhibition | - | 0.9232 | 92.32% |
| CYP2C9 inhibition | - | 0.8764 | 87.64% |
| CYP2C19 inhibition | - | 0.8775 | 87.75% |
| CYP2D6 inhibition | - | 0.9038 | 90.38% |
| CYP1A2 inhibition | - | 0.7109 | 71.09% |
| CYP2C8 inhibition | - | 0.9642 | 96.42% |
| CYP inhibitory promiscuity | + | 0.5077 | 50.77% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.6000 | 60.00% |
| Carcinogenicity (trinary) | Warning | 0.4664 | 46.64% |
| Eye corrosion | + | 0.7523 | 75.23% |
| Eye irritation | + | 0.9902 | 99.02% |
| Skin irritation | + | 0.8893 | 88.93% |
| Skin corrosion | - | 0.8176 | 81.76% |
| Ames mutagenesis | - | 0.8208 | 82.08% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6356 | 63.56% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.5449 | 54.49% |
| skin sensitisation | + | 0.9218 | 92.18% |
| Respiratory toxicity | - | 0.8222 | 82.22% |
| Reproductive toxicity | - | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.6335 | 63.35% |
| Acute Oral Toxicity (c) | III | 0.8067 | 80.67% |
| Estrogen receptor binding | - | 0.9735 | 97.35% |
| Androgen receptor binding | - | 0.8886 | 88.86% |
| Thyroid receptor binding | - | 0.9356 | 93.56% |
| Glucocorticoid receptor binding | - | 0.9192 | 91.92% |
| Aromatase binding | - | 0.8857 | 88.57% |
| PPAR gamma | - | 0.9059 | 90.59% |
| Honey bee toxicity | - | 0.9603 | 96.03% |
| Biodegradation | + | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | + | 0.9768 | 97.68% |
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 | 84.62% | 96.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 140138 |
| LOTUS | LTS0050039 |
| wikiData | Q83038028 |