3,3,8,8-Tetramethyl-1,2,5,6-tetrathiocane
| Internal ID | 6f119916-af4a-43c3-b82e-53561d76f6d9 |
| Taxonomy | Organosulfur compounds > Organic disulfides |
| IUPAC Name | 3,3,8,8-tetramethyl-1,2,5,6-tetrathiocane |
| SMILES (Canonical) | CC1(CSSCC(SS1)(C)C)C |
| SMILES (Isomeric) | CC1(CSSCC(SS1)(C)C)C |
| InChI | InChI=1S/C8H16S4/c1-7(2)5-9-10-6-8(3,4)12-11-7/h5-6H2,1-4H3 |
| InChI Key | WUGMLVBDMFRMMU-UHFFFAOYSA-N |
| Popularity | 1 reference 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 |
| SCHEMBL16432711 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9761 | 97.61% |
| Caco-2 | + | 0.6665 | 66.65% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.7714 | 77.14% |
| Subcellular localzation | Lysosomes | 0.4954 | 49.54% |
| OATP2B1 inhibitior | - | 0.8622 | 86.22% |
| OATP1B1 inhibitior | + | 0.9696 | 96.96% |
| OATP1B3 inhibitior | + | 0.9496 | 94.96% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9801 | 98.01% |
| P-glycoprotein inhibitior | - | 0.9507 | 95.07% |
| P-glycoprotein substrate | - | 0.9785 | 97.85% |
| CYP3A4 substrate | - | 0.6592 | 65.92% |
| CYP2C9 substrate | - | 0.6106 | 61.06% |
| CYP2D6 substrate | - | 0.8068 | 80.68% |
| CYP3A4 inhibition | - | 0.6364 | 63.64% |
| CYP2C9 inhibition | - | 0.7265 | 72.65% |
| CYP2C19 inhibition | - | 0.7125 | 71.25% |
| CYP2D6 inhibition | - | 0.8241 | 82.41% |
| CYP1A2 inhibition | - | 0.7213 | 72.13% |
| CYP2C8 inhibition | - | 0.9896 | 98.96% |
| CYP inhibitory promiscuity | - | 0.7322 | 73.22% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5600 | 56.00% |
| Carcinogenicity (trinary) | Non-required | 0.5070 | 50.70% |
| Eye corrosion | - | 0.6312 | 63.12% |
| Eye irritation | + | 0.9523 | 95.23% |
| Skin irritation | - | 0.6281 | 62.81% |
| Skin corrosion | - | 0.7598 | 75.98% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6099 | 60.99% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.7625 | 76.25% |
| skin sensitisation | - | 0.5725 | 57.25% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | - | 0.7778 | 77.78% |
| Mitochondrial toxicity | - | 0.5168 | 51.68% |
| Nephrotoxicity | + | 0.7469 | 74.69% |
| Acute Oral Toxicity (c) | III | 0.5213 | 52.13% |
| Estrogen receptor binding | - | 0.8052 | 80.52% |
| Androgen receptor binding | - | 0.7544 | 75.44% |
| Thyroid receptor binding | - | 0.6551 | 65.51% |
| Glucocorticoid receptor binding | - | 0.8715 | 87.15% |
| Aromatase binding | - | 0.7341 | 73.41% |
| PPAR gamma | - | 0.8825 | 88.25% |
| Honey bee toxicity | - | 0.8663 | 86.63% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9604 | 96.04% |
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 | 90.28% | 85.30% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.21% | 96.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.20% | 96.77% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.68% | 91.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 16664242 |
| LOTUS | LTS0062396 |
| wikiData | Q105313045 |