4,7-Bis(2-methylpropyl)-1,2,3,5,6-pentathiepane
| Internal ID | a0a9cc2e-56e1-458f-b8f4-852b90656183 |
| Taxonomy | Organosulfur compounds > Organic trisulfides |
| IUPAC Name | 4,7-bis(2-methylpropyl)-1,2,3,5,6-pentathiepane |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H20S5/c1-7(2)5-9-11-12-10(6-8(3)4)14-15-13-9/h7-10H,5-6H2,1-4H3 |
| InChI Key | UVXHMSPHFDGZOL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H20S5 |
| Molecular Weight | 300.60 g/mol |
| Exact Mass | 300.01685651 g/mol |
| Topological Polar Surface Area (TPSA) | 127.00 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 6.16 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9790 | 97.90% |
| Caco-2 | - | 0.6624 | 66.24% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.4313 | 43.13% |
| OATP2B1 inhibitior | - | 0.8621 | 86.21% |
| OATP1B1 inhibitior | + | 0.9433 | 94.33% |
| OATP1B3 inhibitior | + | 0.9456 | 94.56% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9506 | 95.06% |
| P-glycoprotein inhibitior | - | 0.9294 | 92.94% |
| P-glycoprotein substrate | - | 0.8948 | 89.48% |
| CYP3A4 substrate | - | 0.7166 | 71.66% |
| CYP2C9 substrate | - | 0.8032 | 80.32% |
| CYP2D6 substrate | - | 0.7727 | 77.27% |
| CYP3A4 inhibition | - | 0.8579 | 85.79% |
| CYP2C9 inhibition | - | 0.7038 | 70.38% |
| CYP2C19 inhibition | - | 0.7321 | 73.21% |
| CYP2D6 inhibition | - | 0.8298 | 82.98% |
| CYP1A2 inhibition | - | 0.6832 | 68.32% |
| CYP2C8 inhibition | - | 0.9914 | 99.14% |
| CYP inhibitory promiscuity | - | 0.6943 | 69.43% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5000 | 50.00% |
| Carcinogenicity (trinary) | Non-required | 0.5259 | 52.59% |
| Eye corrosion | + | 0.4573 | 45.73% |
| Eye irritation | + | 0.6276 | 62.76% |
| Skin irritation | - | 0.5416 | 54.16% |
| Skin corrosion | - | 0.8065 | 80.65% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8148 | 81.48% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.6266 | 62.66% |
| skin sensitisation | + | 0.4923 | 49.23% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | - | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.6430 | 64.30% |
| Acute Oral Toxicity (c) | III | 0.4604 | 46.04% |
| Estrogen receptor binding | - | 0.5704 | 57.04% |
| Androgen receptor binding | - | 0.8564 | 85.64% |
| Thyroid receptor binding | + | 0.5183 | 51.83% |
| Glucocorticoid receptor binding | - | 0.8502 | 85.02% |
| Aromatase binding | - | 0.6581 | 65.81% |
| PPAR gamma | - | 0.7929 | 79.29% |
| Honey bee toxicity | - | 0.7857 | 78.57% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9260 | 92.60% |
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 | 90.58% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.01% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.99% | 98.95% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 85.02% | 97.23% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 82.63% | 97.29% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 81.32% | 93.31% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 80.97% | 98.05% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 21773722 |
| LOTUS | LTS0148262 |
| wikiData | Q105280166 |