Ethyl trans-1-propenyl disulfide
| Internal ID | c570a449-a16b-4b25-8a89-7905e6925e55 |
| Taxonomy | Organosulfur compounds > Organic disulfides |
| IUPAC Name | (E)-1-(ethyldisulfanyl)prop-1-ene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C5H10S2/c1-3-5-7-6-4-2/h3,5H,4H2,1-2H3/b5-3+ |
| InChI Key | VKBZUZWFXVJIFI-HWKANZROSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C5H10S2 |
| Molecular Weight | 134.30 g/mol |
| Exact Mass | 134.02239267 g/mol |
| Topological Polar Surface Area (TPSA) | 50.60 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 2.92 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| VKBZUZWFXVJIFI-HWKANZROSA-N |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9919 | 99.19% |
| Caco-2 | + | 0.6934 | 69.34% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | + | 0.7143 | 71.43% |
| Subcellular localzation | Lysosomes | 0.4814 | 48.14% |
| OATP2B1 inhibitior | - | 0.8664 | 86.64% |
| OATP1B1 inhibitior | + | 0.8990 | 89.90% |
| OATP1B3 inhibitior | + | 0.9507 | 95.07% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9188 | 91.88% |
| P-glycoprotein inhibitior | - | 0.9848 | 98.48% |
| P-glycoprotein substrate | - | 0.9506 | 95.06% |
| CYP3A4 substrate | - | 0.7304 | 73.04% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | - | 0.7896 | 78.96% |
| CYP3A4 inhibition | - | 0.8154 | 81.54% |
| CYP2C9 inhibition | - | 0.7046 | 70.46% |
| CYP2C19 inhibition | - | 0.7455 | 74.55% |
| CYP2D6 inhibition | - | 0.8550 | 85.50% |
| CYP1A2 inhibition | - | 0.6260 | 62.60% |
| CYP2C8 inhibition | - | 0.9772 | 97.72% |
| CYP inhibitory promiscuity | + | 0.5000 | 50.00% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.7500 | 75.00% |
| Carcinogenicity (trinary) | Non-required | 0.5583 | 55.83% |
| Eye corrosion | + | 0.9562 | 95.62% |
| Eye irritation | + | 0.9673 | 96.73% |
| Skin irritation | + | 0.8218 | 82.18% |
| Skin corrosion | - | 0.6780 | 67.80% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6913 | 69.13% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.7625 | 76.25% |
| skin sensitisation | + | 0.8236 | 82.36% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | - | 0.9111 | 91.11% |
| Mitochondrial toxicity | - | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.5180 | 51.80% |
| Acute Oral Toxicity (c) | III | 0.7203 | 72.03% |
| Estrogen receptor binding | - | 0.8779 | 87.79% |
| Androgen receptor binding | - | 0.8875 | 88.75% |
| Thyroid receptor binding | - | 0.7090 | 70.90% |
| Glucocorticoid receptor binding | - | 0.8003 | 80.03% |
| Aromatase binding | - | 0.8845 | 88.45% |
| PPAR gamma | - | 0.8236 | 82.36% |
| Honey bee toxicity | - | 0.8524 | 85.24% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9273 | 92.73% |
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 | 86.35% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.21% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.95% | 98.95% |
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