4,4,6,6-Tetramethyl-1,2,5-trithiepane
| Internal ID | 03b3f52f-c2d4-440f-9292-6c86cd5b9bc2 |
| Taxonomy | Organosulfur compounds > Organic disulfides |
| IUPAC Name | 4,4,6,6-tetramethyl-1,2,5-trithiepane |
| SMILES (Canonical) | CC1(CSSCC(S1)(C)C)C |
| SMILES (Isomeric) | CC1(CSSCC(S1)(C)C)C |
| InChI | InChI=1S/C8H16S3/c1-7(2)5-9-10-6-8(3,4)11-7/h5-6H2,1-4H3 |
| InChI Key | GHYCXNPRELPHDS-UHFFFAOYSA-N |
| Popularity | 2 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 |
| SCHEMBL16433206 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9622 | 96.22% |
| Caco-2 | + | 0.6569 | 65.69% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.8143 | 81.43% |
| Subcellular localzation | Lysosomes | 0.5689 | 56.89% |
| OATP2B1 inhibitior | - | 0.8633 | 86.33% |
| OATP1B1 inhibitior | + | 0.9716 | 97.16% |
| OATP1B3 inhibitior | + | 0.9440 | 94.40% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.9494 | 94.94% |
| P-glycoprotein inhibitior | - | 0.9563 | 95.63% |
| P-glycoprotein substrate | - | 0.9794 | 97.94% |
| CYP3A4 substrate | - | 0.6591 | 65.91% |
| CYP2C9 substrate | - | 0.6079 | 60.79% |
| CYP2D6 substrate | - | 0.8210 | 82.10% |
| CYP3A4 inhibition | - | 0.6884 | 68.84% |
| CYP2C9 inhibition | - | 0.7456 | 74.56% |
| CYP2C19 inhibition | - | 0.7484 | 74.84% |
| CYP2D6 inhibition | - | 0.8293 | 82.93% |
| CYP1A2 inhibition | - | 0.7831 | 78.31% |
| CYP2C8 inhibition | - | 0.9876 | 98.76% |
| CYP inhibitory promiscuity | - | 0.8013 | 80.13% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5800 | 58.00% |
| Carcinogenicity (trinary) | Non-required | 0.5583 | 55.83% |
| Eye corrosion | - | 0.6495 | 64.95% |
| Eye irritation | + | 0.8924 | 89.24% |
| Skin irritation | - | 0.6623 | 66.23% |
| Skin corrosion | - | 0.8237 | 82.37% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7874 | 78.74% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.7176 | 71.76% |
| skin sensitisation | - | 0.5553 | 55.53% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | - | 0.8556 | 85.56% |
| Mitochondrial toxicity | - | 0.5295 | 52.95% |
| Nephrotoxicity | + | 0.7001 | 70.01% |
| Acute Oral Toxicity (c) | III | 0.5726 | 57.26% |
| Estrogen receptor binding | - | 0.8843 | 88.43% |
| Androgen receptor binding | - | 0.7753 | 77.53% |
| Thyroid receptor binding | - | 0.7349 | 73.49% |
| Glucocorticoid receptor binding | - | 0.8810 | 88.10% |
| Aromatase binding | - | 0.7840 | 78.40% |
| PPAR gamma | - | 0.8414 | 84.14% |
| Honey bee toxicity | - | 0.8924 | 89.24% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9805 | 98.05% |
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 | 87.30% | 96.09% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 87.20% | 85.30% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.86% | 91.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 16664241 |
| LOTUS | LTS0022653 |
| wikiData | Q77516733 |