1-[(But-2-en-1-yl)sulfanyl]but-2-ene
| Internal ID | 3be753ce-26eb-404c-b68f-0332787690ad |
| Taxonomy | Organosulfur compounds > Thioethers > Dialkylthioethers |
| IUPAC Name | 1-but-2-enylsulfanylbut-2-ene |
| SMILES (Canonical) | CC=CCSCC=CC |
| SMILES (Isomeric) | CC=CCSCC=CC |
| InChI | InChI=1S/C8H14S/c1-3-5-7-9-8-6-4-2/h3-6H,7-8H2,1-2H3 |
| InChI Key | GGZYULLMICUYQL-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C8H14S |
| Molecular Weight | 142.26 g/mol |
| Exact Mass | 142.08162162 g/mol |
| Topological Polar Surface Area (TPSA) | 25.30 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 2.87 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| 1-[(But-2-en-1-yl)sulfanyl]but-2-ene |
| bis(2-butenyl) sulfide |
| DTXSID50707032 |
![2D Structure of 1-[(But-2-en-1-yl)sulfanyl]but-2-ene](https://plantaedb.com/storage/docs/compounds/2023/11/1-but-2-en-1-ylsulfanylbut-2-ene.jpg "2D Structure of 1-[(But-2-en-1-yl)sulfanyl]but-2-ene")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9870 | 98.70% |
| Caco-2 | + | 0.8365 | 83.65% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Lysosomes | 0.6927 | 69.27% |
| OATP2B1 inhibitior | - | 0.8645 | 86.45% |
| OATP1B1 inhibitior | + | 0.8446 | 84.46% |
| OATP1B3 inhibitior | + | 0.9524 | 95.24% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.8896 | 88.96% |
| P-glycoprotein inhibitior | - | 0.9841 | 98.41% |
| P-glycoprotein substrate | - | 0.9760 | 97.60% |
| CYP3A4 substrate | - | 0.7456 | 74.56% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | - | 0.7910 | 79.10% |
| CYP3A4 inhibition | - | 0.9740 | 97.40% |
| CYP2C9 inhibition | - | 0.8496 | 84.96% |
| CYP2C19 inhibition | - | 0.8188 | 81.88% |
| CYP2D6 inhibition | - | 0.9474 | 94.74% |
| CYP1A2 inhibition | - | 0.7314 | 73.14% |
| CYP2C8 inhibition | - | 0.9721 | 97.21% |
| CYP inhibitory promiscuity | - | 0.8244 | 82.44% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.6183 | 61.83% |
| Carcinogenicity (trinary) | Non-required | 0.5400 | 54.00% |
| Eye corrosion | + | 0.9862 | 98.62% |
| Eye irritation | + | 0.9288 | 92.88% |
| Skin irritation | + | 0.8908 | 89.08% |
| Skin corrosion | + | 0.6142 | 61.42% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.7250 | 72.50% |
| skin sensitisation | + | 0.8859 | 88.59% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | - | 0.8812 | 88.12% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.6207 | 62.07% |
| Acute Oral Toxicity (c) | III | 0.9232 | 92.32% |
| Estrogen receptor binding | - | 0.8195 | 81.95% |
| Androgen receptor binding | - | 0.8355 | 83.55% |
| Thyroid receptor binding | - | 0.7096 | 70.96% |
| Glucocorticoid receptor binding | - | 0.7396 | 73.96% |
| Aromatase binding | - | 0.7377 | 73.77% |
| PPAR gamma | - | 0.6588 | 65.88% |
| Honey bee toxicity | - | 0.8403 | 84.03% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.8246 | 82.46% |
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 | 83.03% | 96.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 80.87% | 89.63% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 53837915 |
| LOTUS | LTS0207594 |
| wikiData | Q82640660 |