(E)-Ethylene, 1,2-bis(methylthio)-
| Internal ID | abc55d7b-1104-43ea-a7c3-5dc92d05ab1a |
| Taxonomy | Organosulfur compounds > Thioethers > Thioenol ethers |
| IUPAC Name | (E)-1,2-bis(methylsulfanyl)ethene |
| SMILES (Canonical) | CSC=CSC |
| SMILES (Isomeric) | CS/C=C/SC |
| InChI | InChI=1S/C4H8S2/c1-5-3-4-6-2/h3-4H,1-2H3/b4-3+ |
| InChI Key | MRWRXEYAMMSGNE-ONEGZZNKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C4H8S2 |
| Molecular Weight | 120.20 g/mol |
| Exact Mass | 120.00674260 g/mol |
| Topological Polar Surface Area (TPSA) | 50.60 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 2.18 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| (E)-1,2-Bis(methylsulfanyl)ethene |
| 19698-38-5 |
| 764-45-4 |
| Ethene, 1,2-bis(methylthio)- |
| Ethylene, 1,2-bis(methylthio)- |
| (E)-CH3SCH=CHSCH3 |
| SCHEMBL9518230 |
| MRWRXEYAMMSGNE-ONEGZZNKSA-N |
| (E)-1,2-bis(methylsulfanyl)-ethene |
| (E)-1,2-Bis(methylsulfanyl)ethene # |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9888 | 98.88% |
| Caco-2 | + | 0.6574 | 65.74% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Lysosomes | 0.5470 | 54.70% |
| OATP2B1 inhibitior | - | 0.8760 | 87.60% |
| OATP1B1 inhibitior | + | 0.9614 | 96.14% |
| OATP1B3 inhibitior | + | 0.9619 | 96.19% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9242 | 92.42% |
| P-glycoprotein inhibitior | - | 0.9822 | 98.22% |
| P-glycoprotein substrate | - | 0.9898 | 98.98% |
| CYP3A4 substrate | - | 0.8010 | 80.10% |
| CYP2C9 substrate | - | 0.8037 | 80.37% |
| CYP2D6 substrate | - | 0.7467 | 74.67% |
| CYP3A4 inhibition | - | 0.9793 | 97.93% |
| CYP2C9 inhibition | - | 0.8978 | 89.78% |
| CYP2C19 inhibition | - | 0.8843 | 88.43% |
| CYP2D6 inhibition | - | 0.9449 | 94.49% |
| CYP1A2 inhibition | - | 0.8388 | 83.88% |
| CYP2C8 inhibition | - | 0.9826 | 98.26% |
| CYP inhibitory promiscuity | - | 0.7883 | 78.83% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.6473 | 64.73% |
| Carcinogenicity (trinary) | Non-required | 0.5708 | 57.08% |
| Eye corrosion | + | 0.9563 | 95.63% |
| Eye irritation | + | 0.9691 | 96.91% |
| Skin irritation | + | 0.8769 | 87.69% |
| Skin corrosion | - | 0.7971 | 79.71% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7538 | 75.38% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | + | 0.8250 | 82.50% |
| skin sensitisation | + | 0.9342 | 93.42% |
| Respiratory toxicity | - | 0.8889 | 88.89% |
| Reproductive toxicity | - | 0.9667 | 96.67% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.7458 | 74.58% |
| Acute Oral Toxicity (c) | III | 0.6867 | 68.67% |
| Estrogen receptor binding | - | 0.9474 | 94.74% |
| Androgen receptor binding | - | 0.9370 | 93.70% |
| Thyroid receptor binding | - | 0.8216 | 82.16% |
| Glucocorticoid receptor binding | - | 0.9104 | 91.04% |
| Aromatase binding | - | 0.8421 | 84.21% |
| PPAR gamma | - | 0.8966 | 89.66% |
| Honey bee toxicity | - | 0.7167 | 71.67% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.6560 | 65.60% |
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 |
|---|---|---|---|---|
| No predicted targets yet! | ||||
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