3,3,7,7-Tetramethyl-1,2,5-trithiepane
| Internal ID | a508eb60-423c-4186-8d3c-2b29a3edd2ce |
| Taxonomy | Organosulfur compounds > Organic disulfides |
| IUPAC Name | 3,3,7,7-tetramethyl-1,2,5-trithiepane |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C8H16S3/c1-7(2)5-9-6-8(3,4)11-10-7/h5-6H2,1-4H3 |
| InChI Key | QDXOOHVXMOYVLQ-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 |
| RefChem:90764 |
| SCHEMBL16432626 |
| CHEBI:213811 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9593 | 95.93% |
| Caco-2 | + | 0.6595 | 65.95% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.7429 | 74.29% |
| Subcellular localzation | Lysosomes | 0.6658 | 66.58% |
| OATP2B1 inhibitior | - | 0.8638 | 86.38% |
| OATP1B1 inhibitior | + | 0.9694 | 96.94% |
| OATP1B3 inhibitior | + | 0.9423 | 94.23% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9483 | 94.83% |
| P-glycoprotein inhibitior | - | 0.9685 | 96.85% |
| P-glycoprotein substrate | - | 0.9717 | 97.17% |
| CYP3A4 substrate | - | 0.6576 | 65.76% |
| CYP2C9 substrate | - | 0.6079 | 60.79% |
| CYP2D6 substrate | - | 0.8210 | 82.10% |
| CYP3A4 inhibition | - | 0.6318 | 63.18% |
| CYP2C9 inhibition | - | 0.7436 | 74.36% |
| CYP2C19 inhibition | - | 0.7575 | 75.75% |
| CYP2D6 inhibition | - | 0.8442 | 84.42% |
| CYP1A2 inhibition | - | 0.7575 | 75.75% |
| CYP2C8 inhibition | - | 0.9898 | 98.98% |
| CYP inhibitory promiscuity | - | 0.8239 | 82.39% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5900 | 59.00% |
| Carcinogenicity (trinary) | Non-required | 0.5448 | 54.48% |
| Eye corrosion | - | 0.6263 | 62.63% |
| Eye irritation | + | 0.9355 | 93.55% |
| Skin irritation | - | 0.6179 | 61.79% |
| Skin corrosion | - | 0.7445 | 74.45% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7486 | 74.86% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | + | 0.7500 | 75.00% |
| skin sensitisation | + | 0.4801 | 48.01% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | - | 0.7111 | 71.11% |
| Mitochondrial toxicity | - | 0.5708 | 57.08% |
| Nephrotoxicity | + | 0.7519 | 75.19% |
| Acute Oral Toxicity (c) | III | 0.5852 | 58.52% |
| Estrogen receptor binding | - | 0.8559 | 85.59% |
| Androgen receptor binding | - | 0.8809 | 88.09% |
| Thyroid receptor binding | - | 0.6591 | 65.91% |
| Glucocorticoid receptor binding | - | 0.7924 | 79.24% |
| Aromatase binding | - | 0.7995 | 79.95% |
| PPAR gamma | - | 0.8547 | 85.47% |
| Honey bee toxicity | - | 0.8343 | 83.43% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.8682 | 86.82% |
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 | 85.62% | 96.09% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 83.32% | 85.30% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.87% | 96.77% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 15864417 |
| LOTUS | LTS0113474 |
| wikiData | Q77560686 |