1-But-2-enylsulfanyl-3-methylbutane
| Internal ID | 90a13bdd-e9ce-4b62-9392-acac13af1bb6 |
| Taxonomy | Organosulfur compounds > Thioethers > Dialkylthioethers |
| IUPAC Name | 1-but-2-enylsulfanyl-3-methylbutane |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H18S/c1-4-5-7-10-8-6-9(2)3/h4-5,9H,6-8H2,1-3H3 |
| InChI Key | QGWYQEOLIOJXDJ-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C9H18S |
| Molecular Weight | 158.31 g/mol |
| Exact Mass | 158.11292175 g/mol |
| Topological Polar Surface Area (TPSA) | 25.30 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 3.34 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9802 | 98.02% |
| Caco-2 | + | 0.8321 | 83.21% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Lysosomes | 0.4809 | 48.09% |
| OATP2B1 inhibitior | - | 0.8575 | 85.75% |
| OATP1B1 inhibitior | + | 0.8757 | 87.57% |
| OATP1B3 inhibitior | + | 0.9475 | 94.75% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.9393 | 93.93% |
| P-glycoprotein inhibitior | - | 0.9841 | 98.41% |
| P-glycoprotein substrate | - | 0.8879 | 88.79% |
| CYP3A4 substrate | - | 0.6439 | 64.39% |
| CYP2C9 substrate | - | 0.6000 | 60.00% |
| CYP2D6 substrate | - | 0.7705 | 77.05% |
| CYP3A4 inhibition | - | 0.9720 | 97.20% |
| CYP2C9 inhibition | - | 0.9035 | 90.35% |
| CYP2C19 inhibition | - | 0.8776 | 87.76% |
| CYP2D6 inhibition | - | 0.9281 | 92.81% |
| CYP1A2 inhibition | - | 0.7378 | 73.78% |
| CYP2C8 inhibition | - | 0.9750 | 97.50% |
| CYP inhibitory promiscuity | - | 0.8681 | 86.81% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5500 | 55.00% |
| Carcinogenicity (trinary) | Non-required | 0.4900 | 49.00% |
| Eye corrosion | + | 0.9636 | 96.36% |
| Eye irritation | + | 0.8582 | 85.82% |
| Skin irritation | + | 0.8356 | 83.56% |
| Skin corrosion | - | 0.6720 | 67.20% |
| Ames mutagenesis | - | 0.7778 | 77.78% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4749 | 47.49% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.6713 | 67.13% |
| skin sensitisation | + | 0.8836 | 88.36% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | - | 0.9479 | 94.79% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.4792 | 47.92% |
| Acute Oral Toxicity (c) | III | 0.9114 | 91.14% |
| Estrogen receptor binding | - | 0.9244 | 92.44% |
| Androgen receptor binding | - | 0.8663 | 86.63% |
| Thyroid receptor binding | - | 0.7433 | 74.33% |
| Glucocorticoid receptor binding | - | 0.8169 | 81.69% |
| Aromatase binding | - | 0.8507 | 85.07% |
| PPAR gamma | - | 0.8019 | 80.19% |
| Honey bee toxicity | - | 0.8505 | 85.05% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9592 | 95.92% |
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 |
|---|---|---|---|---|
| CHEMBL1907 | P15144 | Aminopeptidase N | 91.24% | 93.31% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.88% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.29% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.73% | 93.56% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 82.42% | 92.51% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 82.36% | 92.12% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.18% | 89.34% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 80.20% | 96.31% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 163192317 |
| LOTUS | LTS0259793 |
| wikiData | Q105220746 |