3,3,7,7-Tetramethyl-1,2,5,6-tetrathiocane
| Internal ID | 645c9b8f-b6db-405e-a013-64628eb74414 |
| Taxonomy | Organosulfur compounds > Organic disulfides |
| IUPAC Name | 3,3,7,7-tetramethyl-1,2,5,6-tetrathiocane |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C8H16S4/c1-7(2)5-9-12-8(3,4)6-10-11-7/h5-6H2,1-4H3 |
| InChI Key | WCKICOGPGWMDTA-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C8H16S4 |
| Molecular Weight | 240.50 g/mol |
| Exact Mass | 240.01348520 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 4.32 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| RefChem:90763 |
| SCHEMBL16431454 |
| CHEBI:212873 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9770 | 97.70% |
| Caco-2 | + | 0.6738 | 67.38% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.7857 | 78.57% |
| Subcellular localzation | Lysosomes | 0.5661 | 56.61% |
| OATP2B1 inhibitior | - | 0.8627 | 86.27% |
| OATP1B1 inhibitior | + | 0.9666 | 96.66% |
| OATP1B3 inhibitior | + | 0.9441 | 94.41% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.9016 | 90.16% |
| P-glycoprotein inhibitior | - | 0.9618 | 96.18% |
| P-glycoprotein substrate | - | 0.9752 | 97.52% |
| CYP3A4 substrate | - | 0.6689 | 66.89% |
| CYP2C9 substrate | - | 0.6106 | 61.06% |
| CYP2D6 substrate | - | 0.8068 | 80.68% |
| CYP3A4 inhibition | - | 0.8031 | 80.31% |
| CYP2C9 inhibition | - | 0.7395 | 73.95% |
| CYP2C19 inhibition | - | 0.7256 | 72.56% |
| CYP2D6 inhibition | - | 0.8574 | 85.74% |
| CYP1A2 inhibition | - | 0.7647 | 76.47% |
| CYP2C8 inhibition | - | 0.9916 | 99.16% |
| CYP inhibitory promiscuity | - | 0.7907 | 79.07% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5400 | 54.00% |
| Carcinogenicity (trinary) | Non-required | 0.5469 | 54.69% |
| Eye corrosion | - | 0.6622 | 66.22% |
| Eye irritation | + | 0.8204 | 82.04% |
| Skin irritation | - | 0.6785 | 67.85% |
| Skin corrosion | - | 0.7619 | 76.19% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8261 | 82.61% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.7875 | 78.75% |
| skin sensitisation | - | 0.5698 | 56.98% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | - | 0.7778 | 77.78% |
| Mitochondrial toxicity | - | 0.5681 | 56.81% |
| Nephrotoxicity | + | 0.7115 | 71.15% |
| Acute Oral Toxicity (c) | III | 0.4784 | 47.84% |
| Estrogen receptor binding | - | 0.8673 | 86.73% |
| Androgen receptor binding | - | 0.7992 | 79.92% |
| Thyroid receptor binding | - | 0.6679 | 66.79% |
| Glucocorticoid receptor binding | - | 0.8749 | 87.49% |
| Aromatase binding | - | 0.8540 | 85.40% |
| PPAR gamma | - | 0.8600 | 86.00% |
| Honey bee toxicity | - | 0.9116 | 91.16% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9538 | 95.38% |
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 |
|---|---|---|---|---|
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 91.77% | 85.30% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.12% | 96.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.15% | 96.77% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.24% | 91.11% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 80.03% | 93.10% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 16664244 |
| LOTUS | LTS0087294 |
| wikiData | Q77559470 |