3-Ethyl-5-(2-methylpropyl)-1,2,4-trithiolane
| Internal ID | 2f6f5e30-956d-4618-96b7-41731a81d17d |
| Taxonomy | Organoheterocyclic compounds > Trithiolanes |
| IUPAC Name | 3-ethyl-5-(2-methylpropyl)-1,2,4-trithiolane |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C8H16S3/c1-4-7-9-8(11-10-7)5-6(2)3/h6-8H,4-5H2,1-3H3 |
| InChI Key | FVZRFMABPZMNSN-UHFFFAOYSA-N |
| Popularity | 1 reference 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 | 4.20 |
| Atomic LogP (AlogP) | 4.22 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9901 | 99.01% |
| Caco-2 | + | 0.5587 | 55.87% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.3989 | 39.89% |
| OATP2B1 inhibitior | - | 0.8584 | 85.84% |
| OATP1B1 inhibitior | + | 0.9588 | 95.88% |
| OATP1B3 inhibitior | + | 0.9453 | 94.53% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8934 | 89.34% |
| P-glycoprotein inhibitior | - | 0.9611 | 96.11% |
| P-glycoprotein substrate | - | 0.8708 | 87.08% |
| CYP3A4 substrate | - | 0.7017 | 70.17% |
| CYP2C9 substrate | - | 0.6054 | 60.54% |
| CYP2D6 substrate | - | 0.7860 | 78.60% |
| CYP3A4 inhibition | - | 0.8182 | 81.82% |
| CYP2C9 inhibition | - | 0.6358 | 63.58% |
| CYP2C19 inhibition | - | 0.6436 | 64.36% |
| CYP2D6 inhibition | - | 0.7993 | 79.93% |
| CYP1A2 inhibition | - | 0.6697 | 66.97% |
| CYP2C8 inhibition | - | 0.9639 | 96.39% |
| CYP inhibitory promiscuity | + | 0.5610 | 56.10% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5900 | 59.00% |
| Carcinogenicity (trinary) | Non-required | 0.5084 | 50.84% |
| Eye corrosion | - | 0.5699 | 56.99% |
| Eye irritation | + | 0.9032 | 90.32% |
| Skin irritation | - | 0.6070 | 60.70% |
| Skin corrosion | - | 0.8867 | 88.67% |
| Ames mutagenesis | - | 0.7844 | 78.44% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6899 | 68.99% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.7213 | 72.13% |
| skin sensitisation | + | 0.5415 | 54.15% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | - | 0.5444 | 54.44% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.7319 | 73.19% |
| Acute Oral Toxicity (c) | III | 0.5905 | 59.05% |
| Estrogen receptor binding | - | 0.8882 | 88.82% |
| Androgen receptor binding | - | 0.9020 | 90.20% |
| Thyroid receptor binding | - | 0.5430 | 54.30% |
| Glucocorticoid receptor binding | - | 0.9163 | 91.63% |
| Aromatase binding | - | 0.8262 | 82.62% |
| PPAR gamma | - | 0.8381 | 83.81% |
| Honey bee toxicity | - | 0.7919 | 79.19% |
| Biodegradation | + | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9726 | 97.26% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.33% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.51% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.56% | 98.95% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.91% | 96.38% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 82.95% | 97.23% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.15% | 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 | 21773706 |
| LOTUS | LTS0240367 |
| wikiData | Q104166837 |