3-Methyl-5-(2-methylpropyl)-1,2,4-trithiolane
| Internal ID | cca0e7e4-0fea-435e-bf9a-d5809bee1033 |
| Taxonomy | Organoheterocyclic compounds > Trithiolanes |
| IUPAC Name | 3-methyl-5-(2-methylpropyl)-1,2,4-trithiolane |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C7H14S3/c1-5(2)4-7-8-6(3)9-10-7/h5-7H,4H2,1-3H3 |
| InChI Key | STOXNZDISPTNSN-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C7H14S3 |
| Molecular Weight | 194.40 g/mol |
| Exact Mass | 194.02576397 g/mol |
| Topological Polar Surface Area (TPSA) | 75.90 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 3.83 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| 3-Methyl-5-(2-methylpropyl)-1,2,4-trithiolane |
| SCHEMBL17867249 |
| CHEBI:207856 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9837 | 98.37% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.3685 | 36.85% |
| OATP2B1 inhibitior | - | 0.8591 | 85.91% |
| OATP1B1 inhibitior | + | 0.9538 | 95.38% |
| OATP1B3 inhibitior | + | 0.9441 | 94.41% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9290 | 92.90% |
| P-glycoprotein inhibitior | - | 0.9787 | 97.87% |
| P-glycoprotein substrate | - | 0.8782 | 87.82% |
| CYP3A4 substrate | - | 0.6673 | 66.73% |
| CYP2C9 substrate | - | 0.6054 | 60.54% |
| CYP2D6 substrate | - | 0.7860 | 78.60% |
| CYP3A4 inhibition | - | 0.7544 | 75.44% |
| CYP2C9 inhibition | - | 0.6768 | 67.68% |
| CYP2C19 inhibition | - | 0.6669 | 66.69% |
| CYP2D6 inhibition | - | 0.7745 | 77.45% |
| CYP1A2 inhibition | - | 0.7003 | 70.03% |
| CYP2C8 inhibition | - | 0.9792 | 97.92% |
| CYP inhibitory promiscuity | + | 0.5324 | 53.24% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6100 | 61.00% |
| Carcinogenicity (trinary) | Non-required | 0.4591 | 45.91% |
| Eye corrosion | - | 0.5849 | 58.49% |
| Eye irritation | + | 0.9431 | 94.31% |
| Skin irritation | - | 0.5512 | 55.12% |
| Skin corrosion | - | 0.8747 | 87.47% |
| Ames mutagenesis | - | 0.8600 | 86.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7809 | 78.09% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.7302 | 73.02% |
| skin sensitisation | + | 0.5961 | 59.61% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | - | 0.5222 | 52.22% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.6971 | 69.71% |
| Acute Oral Toxicity (c) | III | 0.5744 | 57.44% |
| Estrogen receptor binding | - | 0.9182 | 91.82% |
| Androgen receptor binding | - | 0.9102 | 91.02% |
| Thyroid receptor binding | - | 0.7103 | 71.03% |
| Glucocorticoid receptor binding | - | 0.9059 | 90.59% |
| Aromatase binding | - | 0.8231 | 82.31% |
| PPAR gamma | - | 0.8530 | 85.30% |
| Honey bee toxicity | - | 0.8615 | 86.15% |
| Biodegradation | + | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9303 | 93.03% |
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 | 91.61% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.98% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.38% | 97.25% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 83.73% | 92.95% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 81.53% | 97.23% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.17% | 96.47% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 21773708 |
| LOTUS | LTS0171555 |
| wikiData | Q104197641 |