T1801 B
| Internal ID | 1213b321-1cd6-418f-a3a3-66c9bfbba6bb |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Benzoquinones > P-benzoquinones |
| IUPAC Name | 2,3,5-tris(methylsulfanyl)cyclohexa-2,5-diene-1,4-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H10O2S3/c1-12-6-4-5(10)8(13-2)9(14-3)7(6)11/h4H,1-3H3 |
| InChI Key | ZWUJNEVMDJFNJO-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C9H10O2S3 |
| Molecular Weight | 246.40 g/mol |
| Exact Mass | 245.98429308 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 2.32 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| 145345-84-2 |
| 2,3,5-tris(methylsulfanyl)cyclohexa-2,5-diene-1,4-dione |
| T 1801 B |
| DTXSID50162985 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9941 | 99.41% |
| Caco-2 | + | 0.6447 | 64.47% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.7145 | 71.45% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9443 | 94.43% |
| OATP1B3 inhibitior | + | 0.9641 | 96.41% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.9116 | 91.16% |
| P-glycoprotein inhibitior | - | 0.9390 | 93.90% |
| P-glycoprotein substrate | - | 0.9673 | 96.73% |
| CYP3A4 substrate | - | 0.6283 | 62.83% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8265 | 82.65% |
| CYP3A4 inhibition | - | 0.8048 | 80.48% |
| CYP2C9 inhibition | - | 0.7551 | 75.51% |
| CYP2C19 inhibition | - | 0.6994 | 69.94% |
| CYP2D6 inhibition | - | 0.8726 | 87.26% |
| CYP1A2 inhibition | - | 0.6495 | 64.95% |
| CYP2C8 inhibition | - | 0.9791 | 97.91% |
| CYP inhibitory promiscuity | - | 0.5388 | 53.88% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6091 | 60.91% |
| Carcinogenicity (trinary) | Non-required | 0.6186 | 61.86% |
| Eye corrosion | - | 0.6704 | 67.04% |
| Eye irritation | + | 0.8130 | 81.30% |
| Skin irritation | + | 0.5676 | 56.76% |
| Skin corrosion | - | 0.8856 | 88.56% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6573 | 65.73% |
| Micronuclear | + | 0.5600 | 56.00% |
| Hepatotoxicity | + | 0.6983 | 69.83% |
| skin sensitisation | + | 0.7584 | 75.84% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | - | 0.5333 | 53.33% |
| Mitochondrial toxicity | - | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.7649 | 76.49% |
| Acute Oral Toxicity (c) | II | 0.6266 | 62.66% |
| Estrogen receptor binding | - | 0.8424 | 84.24% |
| Androgen receptor binding | + | 0.5877 | 58.77% |
| Thyroid receptor binding | - | 0.6463 | 64.63% |
| Glucocorticoid receptor binding | - | 0.8203 | 82.03% |
| Aromatase binding | - | 0.7437 | 74.37% |
| PPAR gamma | - | 0.7411 | 74.11% |
| Honey bee toxicity | - | 0.8480 | 84.80% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.8846 | 88.46% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.24% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.68% | 98.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 197523 |
| LOTUS | LTS0135094 |
| wikiData | Q77569918 |