3,6-Bis(2-methylpropyl)-1,2,4,5-tetrathiane
| Internal ID | 85cbae4b-7570-4efe-aa71-96cbc3dfeabe |
| Taxonomy | Organoheterocyclic compounds > Tetrathianes |
| IUPAC Name | 3,6-bis(2-methylpropyl)-1,2,4,5-tetrathiane |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H20S4/c1-7(2)5-9-11-13-10(14-12-9)6-8(3)4/h7-10H,5-6H2,1-4H3 |
| InChI Key | FEYLVKQVJNXDSK-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C10H20S4 |
| Molecular Weight | 268.50 g/mol |
| Exact Mass | 268.04478533 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 5.51 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| 3,6-bis(2-methylpropyl)-1,2,4,5-tetrathiane |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9797 | 97.97% |
| Caco-2 | - | 0.6780 | 67.80% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.5613 | 56.13% |
| OATP2B1 inhibitior | - | 0.8624 | 86.24% |
| OATP1B1 inhibitior | + | 0.9644 | 96.44% |
| OATP1B3 inhibitior | + | 0.9461 | 94.61% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9563 | 95.63% |
| P-glycoprotein inhibitior | - | 0.9420 | 94.20% |
| P-glycoprotein substrate | - | 0.9218 | 92.18% |
| CYP3A4 substrate | - | 0.7589 | 75.89% |
| CYP2C9 substrate | - | 0.8032 | 80.32% |
| CYP2D6 substrate | - | 0.7727 | 77.27% |
| CYP3A4 inhibition | - | 0.7030 | 70.30% |
| CYP2C9 inhibition | - | 0.6819 | 68.19% |
| CYP2C19 inhibition | - | 0.7169 | 71.69% |
| CYP2D6 inhibition | - | 0.7795 | 77.95% |
| CYP1A2 inhibition | - | 0.5752 | 57.52% |
| CYP2C8 inhibition | - | 0.9940 | 99.40% |
| CYP inhibitory promiscuity | - | 0.6826 | 68.26% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5919 | 59.19% |
| Carcinogenicity (trinary) | Non-required | 0.5663 | 56.63% |
| Eye corrosion | + | 0.4726 | 47.26% |
| Eye irritation | + | 0.7122 | 71.22% |
| Skin irritation | - | 0.5218 | 52.18% |
| Skin corrosion | - | 0.7742 | 77.42% |
| Ames mutagenesis | - | 0.8344 | 83.44% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8216 | 82.16% |
| Micronuclear | - | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.6141 | 61.41% |
| skin sensitisation | + | 0.5692 | 56.92% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | - | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.6196 | 61.96% |
| Acute Oral Toxicity (c) | III | 0.5496 | 54.96% |
| Estrogen receptor binding | - | 0.5773 | 57.73% |
| Androgen receptor binding | - | 0.8768 | 87.68% |
| Thyroid receptor binding | - | 0.5465 | 54.65% |
| Glucocorticoid receptor binding | - | 0.8518 | 85.18% |
| Aromatase binding | - | 0.7068 | 70.68% |
| PPAR gamma | - | 0.8141 | 81.41% |
| Honey bee toxicity | - | 0.8131 | 81.31% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9027 | 90.27% |
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 | 91.27% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.75% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.19% | 98.95% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 86.43% | 97.23% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 82.54% | 98.05% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 21773714 |
| LOTUS | LTS0236977 |
| wikiData | Q104994268 |