2,4,5,6-tetrabromo-1-(4,6-dibromo-2-methylsulfanyl-1H-indol-3-yl)-3-methylsulfanylindole
| Internal ID | 587a7293-7a8b-462b-a947-ccfd8746cca8 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles |
| IUPAC Name | 2,4,5,6-tetrabromo-1-(4,6-dibromo-2-methylsulfanyl-1H-indol-3-yl)-3-methylsulfanylindole |
| SMILES (Canonical) | CSC1=C(N(C2=CC(=C(C(=C21)Br)Br)Br)C3=C(NC4=C3C(=CC(=C4)Br)Br)SC)Br |
| SMILES (Isomeric) | CSC1=C(N(C2=CC(=C(C(=C21)Br)Br)Br)C3=C(NC4=C3C(=CC(=C4)Br)Br)SC)Br |
| InChI | InChI=1S/C18H10Br6N2S2/c1-27-16-12-10(5-8(21)13(22)14(12)23)26(17(16)24)15-11-7(20)3-6(19)4-9(11)25-18(15)28-2/h3-5,25H,1-2H3 |
| InChI Key | AFYRMJNQTLYTOS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H10Br6N2S2 |
| Molecular Weight | 797.80 g/mol |
| Exact Mass | 797.53242 g/mol |
| Topological Polar Surface Area (TPSA) | 71.30 Ų |
| XlogP | 9.60 |
| Atomic LogP (AlogP) | 10.13 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9869 | 98.69% |
| Caco-2 | - | 0.7273 | 72.73% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Lysosomes | 0.6573 | 65.73% |
| OATP2B1 inhibitior | - | 0.8515 | 85.15% |
| OATP1B1 inhibitior | + | 0.8874 | 88.74% |
| OATP1B3 inhibitior | + | 0.9426 | 94.26% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.7032 | 70.32% |
| P-glycoprotein inhibitior | - | 0.5966 | 59.66% |
| P-glycoprotein substrate | - | 0.5971 | 59.71% |
| CYP3A4 substrate | + | 0.5420 | 54.20% |
| CYP2C9 substrate | - | 0.8080 | 80.80% |
| CYP2D6 substrate | - | 0.7379 | 73.79% |
| CYP3A4 inhibition | + | 0.8589 | 85.89% |
| CYP2C9 inhibition | + | 0.8628 | 86.28% |
| CYP2C19 inhibition | + | 0.8995 | 89.95% |
| CYP2D6 inhibition | + | 0.6369 | 63.69% |
| CYP1A2 inhibition | + | 0.9639 | 96.39% |
| CYP2C8 inhibition | + | 0.4453 | 44.53% |
| CYP inhibitory promiscuity | + | 0.9945 | 99.45% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8319 | 83.19% |
| Carcinogenicity (trinary) | Danger | 0.5030 | 50.30% |
| Eye corrosion | - | 0.9877 | 98.77% |
| Eye irritation | - | 0.8795 | 87.95% |
| Skin irritation | - | 0.6849 | 68.49% |
| Skin corrosion | - | 0.9226 | 92.26% |
| Ames mutagenesis | + | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4335 | 43.35% |
| Micronuclear | + | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.6927 | 69.27% |
| skin sensitisation | - | 0.8447 | 84.47% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.7884 | 78.84% |
| Acute Oral Toxicity (c) | III | 0.5919 | 59.19% |
| Estrogen receptor binding | + | 0.8118 | 81.18% |
| Androgen receptor binding | + | 0.7216 | 72.16% |
| Thyroid receptor binding | + | 0.7667 | 76.67% |
| Glucocorticoid receptor binding | + | 0.9185 | 91.85% |
| Aromatase binding | + | 0.8085 | 80.85% |
| PPAR gamma | + | 0.8550 | 85.50% |
| Honey bee toxicity | - | 0.7734 | 77.34% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.9915 | 99.15% |
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 |
|---|---|---|---|---|
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 98.97% | 89.63% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.55% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.63% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.71% | 95.56% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 89.93% | 80.33% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 86.63% | 89.62% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 84.70% | 98.59% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.58% | 94.45% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 83.52% | 93.99% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 82.65% | 93.40% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.05% | 94.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 21778362 |
| LOTUS | LTS0033615 |
| wikiData | Q104911640 |