3-[[5-(2-methylpropyl)-1,2,4-trithiolan-3-yl]methyl]-1H-indole
| Internal ID | ea42ccf2-87b2-4370-aaf6-a9fe257ff814 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles |
| IUPAC Name | 3-[[5-(2-methylpropyl)-1,2,4-trithiolan-3-yl]methyl]-1H-indole |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H19NS3/c1-10(2)7-14-17-15(19-18-14)8-11-9-16-13-6-4-3-5-12(11)13/h3-6,9-10,14-16H,7-8H2,1-2H3 |
| InChI Key | JWOQADDRROCEMB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H19NS3 |
| Molecular Weight | 309.50 g/mol |
| Exact Mass | 309.06796313 g/mol |
| Topological Polar Surface Area (TPSA) | 91.70 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 5.54 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| CHEBI:198165 |
| 3-[[5-(2-methylpropyl)-1,2,4-trithiolan-3-yl]methyl]-1H-indole |
![2D Structure of 3-[[5-(2-methylpropyl)-1,2,4-trithiolan-3-yl]methyl]-1H-indole](https://plantaedb.com/storage/docs/compounds/2023/11/3-5-2-methylpropyl-124-trithiolan-3-ylmethyl-1h-indole.jpg "2D Structure of 3-[[5-(2-methylpropyl)-1,2,4-trithiolan-3-yl]methyl]-1H-indole")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9962 | 99.62% |
| Caco-2 | + | 0.8117 | 81.17% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.4882 | 48.82% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9395 | 93.95% |
| OATP1B3 inhibitior | + | 0.9442 | 94.42% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein inhibitior | - | 0.8645 | 86.45% |
| P-glycoprotein substrate | - | 0.6783 | 67.83% |
| CYP3A4 substrate | + | 0.5144 | 51.44% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7330 | 73.30% |
| CYP3A4 inhibition | - | 0.6557 | 65.57% |
| CYP2C9 inhibition | - | 0.5866 | 58.66% |
| CYP2C19 inhibition | + | 0.6825 | 68.25% |
| CYP2D6 inhibition | - | 0.5454 | 54.54% |
| CYP1A2 inhibition | + | 0.6500 | 65.00% |
| CYP2C8 inhibition | - | 0.7366 | 73.66% |
| CYP inhibitory promiscuity | + | 0.7288 | 72.88% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7800 | 78.00% |
| Carcinogenicity (trinary) | Non-required | 0.6378 | 63.78% |
| Eye corrosion | - | 0.9767 | 97.67% |
| Eye irritation | - | 0.6887 | 68.87% |
| Skin irritation | - | 0.6551 | 65.51% |
| Skin corrosion | - | 0.8554 | 85.54% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3805 | 38.05% |
| Micronuclear | + | 0.6400 | 64.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.7404 | 74.04% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.8099 | 80.99% |
| Acute Oral Toxicity (c) | III | 0.6830 | 68.30% |
| Estrogen receptor binding | - | 0.5590 | 55.90% |
| Androgen receptor binding | - | 0.6081 | 60.81% |
| Thyroid receptor binding | + | 0.7345 | 73.45% |
| Glucocorticoid receptor binding | - | 0.6983 | 69.83% |
| Aromatase binding | + | 0.6894 | 68.94% |
| PPAR gamma | - | 0.4945 | 49.45% |
| Honey bee toxicity | - | 0.8600 | 86.00% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9857 | 98.57% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.33% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.19% | 98.95% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 94.03% | 90.71% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 93.21% | 83.10% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.11% | 96.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 92.50% | 92.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.01% | 95.56% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 91.48% | 94.62% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 89.43% | 88.56% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 87.98% | 93.99% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.81% | 97.79% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 85.78% | 95.56% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 84.51% | 97.23% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 84.25% | 94.23% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 83.90% | 95.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 83.76% | 98.59% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 83.53% | 94.08% |
| CHEMBL264 | Q9Y5N1 | Histamine H3 receptor | 83.48% | 91.43% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.53% | 89.62% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.83% | 91.49% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 21773713 |
| LOTUS | LTS0051809 |
| wikiData | Q104169940 |