5-Methylthio-1,2,3-trithiane
| Internal ID | 61a5c1a0-0015-4684-ba5b-64d8869b8224 |
| Taxonomy | Organoheterocyclic compounds > Trithianes |
| IUPAC Name | 5-methylsulfanyltrithiane |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C4H8S4/c1-5-4-2-6-8-7-3-4/h4H,2-3H2,1H3 |
| InChI Key | ODHKXUGQCUIHLQ-UHFFFAOYSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C4H8S4 |
| Molecular Weight | 184.40 g/mol |
| Exact Mass | 183.95088495 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 2.76 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| SCHEMBL21381195 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9728 | 97.28% |
| Caco-2 | - | 0.5197 | 51.97% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.4800 | 48.00% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9742 | 97.42% |
| OATP1B3 inhibitior | + | 0.9474 | 94.74% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.9600 | 96.00% |
| P-glycoprotein inhibitior | - | 0.9848 | 98.48% |
| P-glycoprotein substrate | - | 0.9619 | 96.19% |
| CYP3A4 substrate | - | 0.6622 | 66.22% |
| CYP2C9 substrate | - | 0.8101 | 81.01% |
| CYP2D6 substrate | - | 0.7923 | 79.23% |
| CYP3A4 inhibition | - | 0.9568 | 95.68% |
| CYP2C9 inhibition | - | 0.6461 | 64.61% |
| CYP2C19 inhibition | - | 0.6229 | 62.29% |
| CYP2D6 inhibition | - | 0.8292 | 82.92% |
| CYP1A2 inhibition | - | 0.6083 | 60.83% |
| CYP2C8 inhibition | - | 0.9851 | 98.51% |
| CYP inhibitory promiscuity | - | 0.6772 | 67.72% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6319 | 63.19% |
| Carcinogenicity (trinary) | Non-required | 0.6361 | 63.61% |
| Eye corrosion | - | 0.6111 | 61.11% |
| Eye irritation | + | 0.8859 | 88.59% |
| Skin irritation | - | 0.5126 | 51.26% |
| Skin corrosion | - | 0.7097 | 70.97% |
| Ames mutagenesis | - | 0.7044 | 70.44% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7282 | 72.82% |
| Micronuclear | - | 0.5500 | 55.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.6671 | 66.71% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.7889 | 78.89% |
| Mitochondrial toxicity | - | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.5371 | 53.71% |
| Acute Oral Toxicity (c) | III | 0.4543 | 45.43% |
| Estrogen receptor binding | - | 0.9016 | 90.16% |
| Androgen receptor binding | - | 0.8810 | 88.10% |
| Thyroid receptor binding | - | 0.7352 | 73.52% |
| Glucocorticoid receptor binding | - | 0.9403 | 94.03% |
| Aromatase binding | - | 0.8620 | 86.20% |
| PPAR gamma | - | 0.8618 | 86.18% |
| Honey bee toxicity | - | 0.8198 | 81.98% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.8247 | 82.47% |
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 | 89.38% | 96.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 12781306 |
| LOTUS | LTS0175802 |
| wikiData | Q105189853 |