Sghynkcynlifcm-uhfffaoysa-
| Internal ID | fbd1f261-46ef-44ae-b81b-6dcdd4c72ed6 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzyl sulfoxides > Benzyl alkyl sulfoxides |
| IUPAC Name | 3,4-dibromo-5-(methylsulfinylmethyl)benzene-1,2-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C8H8Br2O3S/c1-14(13)3-4-2-5(11)8(12)7(10)6(4)9/h2,11-12H,3H2,1H3 |
| InChI Key | SGHYNKCYNLIFCM-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C8H8Br2O3S |
| Molecular Weight | 344.02 g/mol |
| Exact Mass | 343.85404 g/mol |
| Topological Polar Surface Area (TPSA) | 76.70 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 2.50 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| SGHYNKCYNLIFCM-UHFFFAOYSA- |
| 3,4-dibromo-5-((methylsulfinyl)methyl)benzene-1,2-diol |
| InChI=1/C8H8Br2O3S/c1-14(13)3-4-2-5(11)8(12)7(10)6(4)9/h2,11-12H,3H2,1H3 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9702 | 97.02% |
| Caco-2 | + | 0.6423 | 64.23% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.6816 | 68.16% |
| OATP2B1 inhibitior | - | 0.8582 | 85.82% |
| OATP1B1 inhibitior | + | 0.8949 | 89.49% |
| OATP1B3 inhibitior | + | 0.9432 | 94.32% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.8288 | 82.88% |
| P-glycoprotein inhibitior | - | 0.9767 | 97.67% |
| P-glycoprotein substrate | - | 0.9386 | 93.86% |
| CYP3A4 substrate | - | 0.6215 | 62.15% |
| CYP2C9 substrate | - | 0.8076 | 80.76% |
| CYP2D6 substrate | - | 0.7558 | 75.58% |
| CYP3A4 inhibition | - | 0.6686 | 66.86% |
| CYP2C9 inhibition | - | 0.6578 | 65.78% |
| CYP2C19 inhibition | - | 0.6294 | 62.94% |
| CYP2D6 inhibition | - | 0.8542 | 85.42% |
| CYP1A2 inhibition | - | 0.5436 | 54.36% |
| CYP2C8 inhibition | - | 0.8463 | 84.63% |
| CYP inhibitory promiscuity | - | 0.6831 | 68.31% |
| UGT catelyzed | + | 0.6362 | 63.62% |
| Carcinogenicity (binary) | - | 0.5363 | 53.63% |
| Carcinogenicity (trinary) | Non-required | 0.5760 | 57.60% |
| Eye corrosion | - | 0.8980 | 89.80% |
| Eye irritation | + | 0.8560 | 85.60% |
| Skin irritation | - | 0.7270 | 72.70% |
| Skin corrosion | - | 0.8580 | 85.80% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7540 | 75.40% |
| Micronuclear | + | 0.6229 | 62.29% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | - | 0.6829 | 68.29% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.5000 | 50.00% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.7155 | 71.55% |
| Acute Oral Toxicity (c) | III | 0.5568 | 55.68% |
| Estrogen receptor binding | - | 0.5348 | 53.48% |
| Androgen receptor binding | + | 0.5716 | 57.16% |
| Thyroid receptor binding | - | 0.7373 | 73.73% |
| Glucocorticoid receptor binding | + | 0.5390 | 53.90% |
| Aromatase binding | - | 0.8207 | 82.07% |
| PPAR gamma | + | 0.5212 | 52.12% |
| Honey bee toxicity | - | 0.9423 | 94.23% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9508 | 95.08% |
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 | 98.49% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.97% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.74% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.47% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.41% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.86% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.19% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.87% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.43% | 99.15% |
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 | 11267923 |
| LOTUS | LTS0060139 |
| wikiData | Q105252335 |