1-(But-2-enyldisulfanyl)-3-methylbutane
| Internal ID | 2ae5445a-cdb1-4957-8782-25fc3a32e811 |
| Taxonomy | Organosulfur compounds > Organic disulfides > Dialkyldisulfides |
| IUPAC Name | 1-(but-2-enyldisulfanyl)-3-methylbutane |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H18S2/c1-4-5-7-10-11-8-6-9(2)3/h4-5,9H,6-8H2,1-3H3 |
| InChI Key | SMYFZRHWPKEOQC-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C9H18S2 |
| Molecular Weight | 190.40 g/mol |
| Exact Mass | 190.08499292 g/mol |
| Topological Polar Surface Area (TPSA) | 50.60 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 3.99 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9835 | 98.35% |
| Caco-2 | + | 0.7893 | 78.93% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Lysosomes | 0.4036 | 40.36% |
| OATP2B1 inhibitior | - | 0.8615 | 86.15% |
| OATP1B1 inhibitior | + | 0.8811 | 88.11% |
| OATP1B3 inhibitior | + | 0.9447 | 94.47% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.9033 | 90.33% |
| P-glycoprotein inhibitior | - | 0.9775 | 97.75% |
| P-glycoprotein substrate | - | 0.8796 | 87.96% |
| CYP3A4 substrate | - | 0.6341 | 63.41% |
| CYP2C9 substrate | - | 0.6000 | 60.00% |
| CYP2D6 substrate | - | 0.7701 | 77.01% |
| CYP3A4 inhibition | - | 0.8957 | 89.57% |
| CYP2C9 inhibition | - | 0.8419 | 84.19% |
| CYP2C19 inhibition | - | 0.8296 | 82.96% |
| CYP2D6 inhibition | - | 0.8791 | 87.91% |
| CYP1A2 inhibition | - | 0.7523 | 75.23% |
| CYP2C8 inhibition | - | 0.9844 | 98.44% |
| CYP inhibitory promiscuity | - | 0.7420 | 74.20% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.5800 | 58.00% |
| Carcinogenicity (trinary) | Non-required | 0.5715 | 57.15% |
| Eye corrosion | + | 0.8700 | 87.00% |
| Eye irritation | + | 0.9429 | 94.29% |
| Skin irritation | + | 0.5919 | 59.19% |
| Skin corrosion | - | 0.8596 | 85.96% |
| Ames mutagenesis | - | 0.7978 | 79.78% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5714 | 57.14% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.6516 | 65.16% |
| skin sensitisation | + | 0.7600 | 76.00% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | - | 0.9556 | 95.56% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.4580 | 45.80% |
| Acute Oral Toxicity (c) | III | 0.8497 | 84.97% |
| Estrogen receptor binding | - | 0.9024 | 90.24% |
| Androgen receptor binding | - | 0.8353 | 83.53% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | - | 0.7301 | 73.01% |
| Aromatase binding | - | 0.8818 | 88.18% |
| PPAR gamma | - | 0.7028 | 70.28% |
| Honey bee toxicity | - | 0.8472 | 84.72% |
| Biodegradation | + | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9938 | 99.38% |
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 |
|---|---|---|---|---|
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 93.29% | 89.63% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 88.96% | 93.31% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.67% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.17% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.17% | 93.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.99% | 99.17% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.03% | 89.34% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 85608567 |
| LOTUS | LTS0087664 |
| wikiData | Q105256239 |