Chfaifzidcggms-uhfffaoysa-
| Internal ID | 7d0fce34-0538-4123-b128-bb9b35a2336d |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles |
| IUPAC Name | 6-bromo-3-methyl-3a-(2-methylbut-3-en-2-yl)-2,4-dihydro-1H-pyrrolo[2,3-b]indol-8b-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H21BrN2O/c1-5-14(2,3)16-15(20,8-9-19(16)4)12-7-6-11(17)10-13(12)18-16/h5-7,10,18,20H,1,8-9H2,2-4H3 |
| InChI Key | CHFAIFZIDCGGMS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H21BrN2O |
| Molecular Weight | 337.25 g/mol |
| Exact Mass | 336.08373 g/mol |
| Topological Polar Surface Area (TPSA) | 35.50 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 3.31 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| InChI=1/C16H21BrN2O/c1-5-14(2,3)16-15(20,8-9-19(16)4)12-7-6-11(17)10-13(12)18-16/h5-7,10,18,20H,1,8-9H2,2-4H3 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9772 | 97.72% |
| Caco-2 | + | 0.4943 | 49.43% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Lysosomes | 0.5916 | 59.16% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8931 | 89.31% |
| OATP1B3 inhibitior | + | 0.9369 | 93.69% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.7734 | 77.34% |
| P-glycoprotein inhibitior | - | 0.9437 | 94.37% |
| P-glycoprotein substrate | - | 0.6685 | 66.85% |
| CYP3A4 substrate | + | 0.5635 | 56.35% |
| CYP2C9 substrate | - | 0.5775 | 57.75% |
| CYP2D6 substrate | - | 0.7374 | 73.74% |
| CYP3A4 inhibition | - | 0.8177 | 81.77% |
| CYP2C9 inhibition | - | 0.6635 | 66.35% |
| CYP2C19 inhibition | - | 0.5474 | 54.74% |
| CYP2D6 inhibition | - | 0.7072 | 70.72% |
| CYP1A2 inhibition | - | 0.6012 | 60.12% |
| CYP2C8 inhibition | - | 0.8144 | 81.44% |
| CYP inhibitory promiscuity | - | 0.6774 | 67.74% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8622 | 86.22% |
| Carcinogenicity (trinary) | Non-required | 0.5660 | 56.60% |
| Eye corrosion | - | 0.9803 | 98.03% |
| Eye irritation | - | 0.8541 | 85.41% |
| Skin irritation | - | 0.7499 | 74.99% |
| Skin corrosion | - | 0.8898 | 88.98% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6062 | 60.62% |
| Micronuclear | + | 0.6300 | 63.00% |
| Hepatotoxicity | + | 0.6875 | 68.75% |
| skin sensitisation | - | 0.8137 | 81.37% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.9083 | 90.83% |
| Acute Oral Toxicity (c) | III | 0.5621 | 56.21% |
| Estrogen receptor binding | + | 0.8258 | 82.58% |
| Androgen receptor binding | + | 0.7362 | 73.62% |
| Thyroid receptor binding | + | 0.7070 | 70.70% |
| Glucocorticoid receptor binding | + | 0.5854 | 58.54% |
| Aromatase binding | + | 0.6627 | 66.27% |
| PPAR gamma | + | 0.6896 | 68.96% |
| Honey bee toxicity | - | 0.8937 | 89.37% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.8471 | 84.71% |
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 |
|---|---|---|---|---|
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 96.89% | 93.40% |
| CHEMBL240 | Q12809 | HERG | 96.65% | 89.76% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.77% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.50% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.00% | 91.11% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 92.78% | 91.03% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.69% | 97.25% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.87% | 90.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.77% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.83% | 94.45% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 88.66% | 89.62% |
| CHEMBL238 | Q01959 | Dopamine transporter | 88.52% | 95.88% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.32% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.09% | 95.89% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 87.09% | 93.99% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.64% | 94.75% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 84.49% | 100.00% |
| CHEMBL233 | P35372 | Mu opioid receptor | 83.35% | 97.93% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 83.18% | 90.24% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.32% | 96.61% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 81.51% | 94.78% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.93% | 93.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.53% | 94.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 23425091 |
| LOTUS | LTS0198129 |
| wikiData | Q104958730 |