Bis(4-isothiocyanatobutyl) disulfide
| Internal ID | 238fdbd6-053d-4ff8-8063-ae1b21f97d19 |
| Taxonomy | Organosulfur compounds > Isothiocyanates |
| IUPAC Name | 1-isothiocyanato-4-(4-isothiocyanatobutyldisulfanyl)butane |
| SMILES (Canonical) | C(CCSSCCCCN=C=S)CN=C=S |
| SMILES (Isomeric) | C(CCSSCCCCN=C=S)CN=C=S |
| InChI | InChI=1S/C10H16N2S4/c13-9-11-5-1-3-7-15-16-8-4-2-6-12-10-14/h1-8H2 |
| InChI Key | WRUFJWLVOQYPJF-UHFFFAOYSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C10H16N2S4 |
| Molecular Weight | 292.50 g/mol |
| Exact Mass | 292.01963321 g/mol |
| Topological Polar Surface Area (TPSA) | 140.00 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 4.13 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 11 |
| CHEBI:174771 |
| DTXSID701291546 |
| bis-(4-isothiocyanatobutyl) disulfide |
| 1-isothiocyanato-4-(4-isothiocyanatobutyldisulanyl)butane |
| Isothiocyanic acid dithiobis(tetramethylene) ester, 9CI |
| 18729-71-0 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9123 | 91.23% |
| Caco-2 | + | 0.6615 | 66.15% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.4835 | 48.35% |
| OATP2B1 inhibitior | - | 0.8604 | 86.04% |
| OATP1B1 inhibitior | + | 0.9484 | 94.84% |
| OATP1B3 inhibitior | + | 0.9470 | 94.70% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.7682 | 76.82% |
| P-glycoprotein inhibitior | - | 0.9200 | 92.00% |
| P-glycoprotein substrate | - | 0.9157 | 91.57% |
| CYP3A4 substrate | - | 0.6521 | 65.21% |
| CYP2C9 substrate | - | 0.8092 | 80.92% |
| CYP2D6 substrate | - | 0.7271 | 72.71% |
| CYP3A4 inhibition | - | 0.7305 | 73.05% |
| CYP2C9 inhibition | - | 0.8241 | 82.41% |
| CYP2C19 inhibition | - | 0.7505 | 75.05% |
| CYP2D6 inhibition | - | 0.8911 | 89.11% |
| CYP1A2 inhibition | - | 0.6064 | 60.64% |
| CYP2C8 inhibition | - | 0.9284 | 92.84% |
| CYP inhibitory promiscuity | - | 0.5251 | 52.51% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5133 | 51.33% |
| Carcinogenicity (trinary) | Non-required | 0.5800 | 58.00% |
| Eye corrosion | + | 0.7625 | 76.25% |
| Eye irritation | + | 0.8297 | 82.97% |
| Skin irritation | + | 0.6205 | 62.05% |
| Skin corrosion | + | 0.6378 | 63.78% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5559 | 55.59% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.6625 | 66.25% |
| skin sensitisation | - | 0.7158 | 71.58% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | - | 0.7915 | 79.15% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.6450 | 64.50% |
| Acute Oral Toxicity (c) | II | 0.4852 | 48.52% |
| Estrogen receptor binding | + | 0.6283 | 62.83% |
| Androgen receptor binding | - | 0.8108 | 81.08% |
| Thyroid receptor binding | + | 0.6407 | 64.07% |
| Glucocorticoid receptor binding | - | 0.6625 | 66.25% |
| Aromatase binding | - | 0.7430 | 74.30% |
| PPAR gamma | - | 0.6496 | 64.96% |
| Honey bee toxicity | - | 0.6973 | 69.73% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6400 | 64.00% |
| Fish aquatic toxicity | - | 0.3862 | 38.62% |
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 |
|---|---|---|---|---|
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.42% | 96.00% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 84.29% | 87.16% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.58% | 96.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 85716035 |
| LOTUS | LTS0117254 |
| wikiData | Q105311586 |