3,3,6,6-Tetramethyl-1,2,5-trithiepane
| Internal ID | d171b25d-f8aa-4cab-9f4b-947f21bbbb03 |
| Taxonomy | Organosulfur compounds > Organic disulfides |
| IUPAC Name | 3,3,6,6-tetramethyl-1,2,5-trithiepane |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C8H16S3/c1-7(2)6-10-11-8(3,4)5-9-7/h5-6H2,1-4H3 |
| InChI Key | MCIUUFKUCKTXFE-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C8H16S3 |
| Molecular Weight | 208.40 g/mol |
| Exact Mass | 208.04141403 g/mol |
| Topological Polar Surface Area (TPSA) | 75.90 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 3.67 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| SCHEMBL16432888 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9697 | 96.97% |
| Caco-2 | + | 0.6387 | 63.87% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.7857 | 78.57% |
| Subcellular localzation | Lysosomes | 0.6348 | 63.48% |
| OATP2B1 inhibitior | - | 0.8616 | 86.16% |
| OATP1B1 inhibitior | + | 0.9661 | 96.61% |
| OATP1B3 inhibitior | + | 0.9427 | 94.27% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.9744 | 97.44% |
| P-glycoprotein inhibitior | - | 0.9683 | 96.83% |
| P-glycoprotein substrate | - | 0.9616 | 96.16% |
| CYP3A4 substrate | - | 0.6295 | 62.95% |
| CYP2C9 substrate | - | 0.6079 | 60.79% |
| CYP2D6 substrate | - | 0.8210 | 82.10% |
| CYP3A4 inhibition | - | 0.7644 | 76.44% |
| CYP2C9 inhibition | - | 0.7560 | 75.60% |
| CYP2C19 inhibition | - | 0.7635 | 76.35% |
| CYP2D6 inhibition | - | 0.8377 | 83.77% |
| CYP1A2 inhibition | - | 0.7805 | 78.05% |
| CYP2C8 inhibition | - | 0.9833 | 98.33% |
| CYP inhibitory promiscuity | - | 0.8712 | 87.12% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5900 | 59.00% |
| Carcinogenicity (trinary) | Non-required | 0.5989 | 59.89% |
| Eye corrosion | - | 0.6931 | 69.31% |
| Eye irritation | + | 0.9433 | 94.33% |
| Skin irritation | - | 0.6551 | 65.51% |
| Skin corrosion | - | 0.8263 | 82.63% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7217 | 72.17% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.7625 | 76.25% |
| skin sensitisation | - | 0.5408 | 54.08% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | - | 0.8444 | 84.44% |
| Mitochondrial toxicity | - | 0.5506 | 55.06% |
| Nephrotoxicity | + | 0.7708 | 77.08% |
| Acute Oral Toxicity (c) | III | 0.5532 | 55.32% |
| Estrogen receptor binding | - | 0.8912 | 89.12% |
| Androgen receptor binding | - | 0.7799 | 77.99% |
| Thyroid receptor binding | - | 0.6773 | 67.73% |
| Glucocorticoid receptor binding | - | 0.8667 | 86.67% |
| Aromatase binding | - | 0.8372 | 83.72% |
| PPAR gamma | - | 0.8770 | 87.70% |
| Honey bee toxicity | - | 0.8879 | 88.79% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9906 | 99.06% |
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 | 95.05% | 85.30% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.02% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.52% | 91.11% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 81.08% | 93.10% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.90% | 96.77% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.90% | 94.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 16664239 |
| LOTUS | LTS0276000 |
| wikiData | Q77517864 |