3-(2-Methylpropyl)-5-propan-2-yl-1,2,4-trithiolane
| Internal ID | e8b47a7f-9d74-49b2-a0f3-f4ed344db368 |
| Taxonomy | Organoheterocyclic compounds > Trithiolanes |
| IUPAC Name | 3-(2-methylpropyl)-5-propan-2-yl-1,2,4-trithiolane |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H18S3/c1-6(2)5-8-10-9(7(3)4)12-11-8/h6-9H,5H2,1-4H3 |
| InChI Key | DPWFUUNELWJEHQ-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C9H18S3 |
| Molecular Weight | 222.40 g/mol |
| Exact Mass | 222.05706409 g/mol |
| Topological Polar Surface Area (TPSA) | 75.90 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 4.47 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| CHEBI:208999 |
| 3-(2-methylpropyl)-5-propan-2-yl-1,2,4-trithiolane |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9854 | 98.54% |
| Caco-2 | + | 0.5056 | 50.56% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.4260 | 42.60% |
| OATP2B1 inhibitior | - | 0.8596 | 85.96% |
| OATP1B1 inhibitior | + | 0.9490 | 94.90% |
| OATP1B3 inhibitior | + | 0.9471 | 94.71% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9620 | 96.20% |
| P-glycoprotein inhibitior | - | 0.9529 | 95.29% |
| P-glycoprotein substrate | - | 0.8545 | 85.45% |
| CYP3A4 substrate | - | 0.6665 | 66.65% |
| CYP2C9 substrate | - | 0.6054 | 60.54% |
| CYP2D6 substrate | - | 0.7860 | 78.60% |
| CYP3A4 inhibition | - | 0.7776 | 77.76% |
| CYP2C9 inhibition | - | 0.6706 | 67.06% |
| CYP2C19 inhibition | - | 0.6558 | 65.58% |
| CYP2D6 inhibition | - | 0.7661 | 76.61% |
| CYP1A2 inhibition | - | 0.6914 | 69.14% |
| CYP2C8 inhibition | - | 0.9618 | 96.18% |
| CYP inhibitory promiscuity | + | 0.5425 | 54.25% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6200 | 62.00% |
| Carcinogenicity (trinary) | Non-required | 0.4616 | 46.16% |
| Eye corrosion | + | 0.5000 | 50.00% |
| Eye irritation | + | 0.8031 | 80.31% |
| Skin irritation | - | 0.5139 | 51.39% |
| Skin corrosion | - | 0.8642 | 86.42% |
| Ames mutagenesis | - | 0.7944 | 79.44% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6446 | 64.46% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.7141 | 71.41% |
| skin sensitisation | + | 0.5813 | 58.13% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.7192 | 71.92% |
| Acute Oral Toxicity (c) | III | 0.5670 | 56.70% |
| Estrogen receptor binding | - | 0.7477 | 74.77% |
| Androgen receptor binding | - | 0.8958 | 89.58% |
| Thyroid receptor binding | - | 0.6204 | 62.04% |
| Glucocorticoid receptor binding | - | 0.8862 | 88.62% |
| Aromatase binding | - | 0.7231 | 72.31% |
| PPAR gamma | - | 0.8370 | 83.70% |
| Honey bee toxicity | - | 0.8173 | 81.73% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9206 | 92.06% |
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 | 91.46% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.95% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.90% | 97.25% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 83.33% | 97.23% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.02% | 96.47% |
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compound!
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| PubChem | 21773711 |
| LOTUS | LTS0269223 |
| wikiData | Q103818631 |