(2R)-6-bromo-2-(hydroxymethyl)-2-methoxy-1H-indol-3-one
| Internal ID | eae022ee-5777-4dc5-a2c1-d64efbd8198b |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indolines |
| IUPAC Name | (2R)-6-bromo-2-(hydroxymethyl)-2-methoxy-1H-indol-3-one |
| SMILES (Canonical) | COC1(C(=O)C2=C(N1)C=C(C=C2)Br)CO |
| SMILES (Isomeric) | CO[C@@]1(C(=O)C2=C(N1)C=C(C=C2)Br)CO |
| InChI | InChI=1S/C10H10BrNO3/c1-15-10(5-13)9(14)7-3-2-6(11)4-8(7)12-10/h2-4,12-13H,5H2,1H3/t10-/m1/s1 |
| InChI Key | BZQIGYZFDBINJR-SNVBAGLBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H10BrNO3 |
| Molecular Weight | 272.09 g/mol |
| Exact Mass | 270.98441 g/mol |
| Topological Polar Surface Area (TPSA) | 58.60 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 1.39 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9919 | 99.19% |
| Caco-2 | + | 0.6815 | 68.15% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.6456 | 64.56% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9246 | 92.46% |
| OATP1B3 inhibitior | + | 0.9460 | 94.60% |
| MATE1 inhibitior | - | 0.7200 | 72.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9218 | 92.18% |
| P-glycoprotein inhibitior | - | 0.9751 | 97.51% |
| P-glycoprotein substrate | - | 0.9073 | 90.73% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8287 | 82.87% |
| CYP3A4 inhibition | - | 0.8197 | 81.97% |
| CYP2C9 inhibition | - | 0.6960 | 69.60% |
| CYP2C19 inhibition | - | 0.7014 | 70.14% |
| CYP2D6 inhibition | - | 0.8883 | 88.83% |
| CYP1A2 inhibition | + | 0.6156 | 61.56% |
| CYP2C8 inhibition | - | 0.7450 | 74.50% |
| CYP inhibitory promiscuity | - | 0.6594 | 65.94% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7594 | 75.94% |
| Carcinogenicity (trinary) | Non-required | 0.6067 | 60.67% |
| Eye corrosion | - | 0.9870 | 98.70% |
| Eye irritation | + | 0.8158 | 81.58% |
| Skin irritation | - | 0.7894 | 78.94% |
| Skin corrosion | - | 0.9386 | 93.86% |
| Ames mutagenesis | - | 0.6254 | 62.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8742 | 87.42% |
| Micronuclear | + | 0.7359 | 73.59% |
| Hepatotoxicity | + | 0.6133 | 61.33% |
| skin sensitisation | - | 0.8434 | 84.34% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.5301 | 53.01% |
| Acute Oral Toxicity (c) | III | 0.6467 | 64.67% |
| Estrogen receptor binding | - | 0.7105 | 71.05% |
| Androgen receptor binding | + | 0.6303 | 63.03% |
| Thyroid receptor binding | + | 0.5158 | 51.58% |
| Glucocorticoid receptor binding | - | 0.7581 | 75.81% |
| Aromatase binding | - | 0.7089 | 70.89% |
| PPAR gamma | - | 0.4841 | 48.41% |
| Honey bee toxicity | - | 0.9092 | 90.92% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | - | 0.7140 | 71.40% |
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 | 96.98% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.01% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.93% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.63% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.52% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.75% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.11% | 86.33% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.38% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.93% | 97.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.47% | 93.03% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.33% | 94.73% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.31% | 86.92% |
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| PubChem | 162918881 |
| LOTUS | LTS0057294 |
| wikiData | Q104950627 |