(r)-4,6-Dibromo-3-hydroxy-3-(2-oxopropyl)-indol-2-one
| Internal ID | 32742019-7aa1-482d-95f9-dc0a7087af11 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indolines |
| IUPAC Name | (3R)-4,6-dibromo-3-hydroxy-3-(2-oxopropyl)-1H-indol-2-one |
| SMILES (Canonical) | CC(=O)CC1(C2=C(C=C(C=C2Br)Br)NC1=O)O |
| SMILES (Isomeric) | CC(=O)C[C@]1(C2=C(C=C(C=C2Br)Br)NC1=O)O |
| InChI | InChI=1S/C11H9Br2NO3/c1-5(15)4-11(17)9-7(13)2-6(12)3-8(9)14-10(11)16/h2-3,17H,4H2,1H3,(H,14,16)/t11-/m1/s1 |
| InChI Key | UCZPZZBCCIUPSH-LLVKDONJSA-N |
| Popularity | 7 references in papers |
| Molecular Formula | C11H9Br2NO3 |
| Molecular Weight | 363.00 g/mol |
| Exact Mass | 362.89287 g/mol |
| Topological Polar Surface Area (TPSA) | 66.40 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 2.33 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| (r)-4,6-dibromo-3-hydroxy-3-(2-oxopropyl)-indol-2-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9503 | 95.03% |
| Caco-2 | + | 0.5365 | 53.65% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.6081 | 60.81% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9525 | 95.25% |
| OATP1B3 inhibitior | + | 0.9456 | 94.56% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.7639 | 76.39% |
| P-glycoprotein inhibitior | - | 0.9584 | 95.84% |
| P-glycoprotein substrate | - | 0.8191 | 81.91% |
| CYP3A4 substrate | - | 0.5668 | 56.68% |
| CYP2C9 substrate | - | 0.8105 | 81.05% |
| CYP2D6 substrate | - | 0.7985 | 79.85% |
| CYP3A4 inhibition | - | 0.9029 | 90.29% |
| CYP2C9 inhibition | - | 0.7871 | 78.71% |
| CYP2C19 inhibition | - | 0.5979 | 59.79% |
| CYP2D6 inhibition | - | 0.9034 | 90.34% |
| CYP1A2 inhibition | - | 0.7954 | 79.54% |
| CYP2C8 inhibition | - | 0.9293 | 92.93% |
| CYP inhibitory promiscuity | + | 0.5058 | 50.58% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8304 | 83.04% |
| Carcinogenicity (trinary) | Non-required | 0.4237 | 42.37% |
| Eye corrosion | - | 0.9889 | 98.89% |
| Eye irritation | - | 0.7864 | 78.64% |
| Skin irritation | - | 0.7905 | 79.05% |
| Skin corrosion | - | 0.9289 | 92.89% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7260 | 72.60% |
| Micronuclear | + | 0.7891 | 78.91% |
| Hepatotoxicity | + | 0.6804 | 68.04% |
| skin sensitisation | - | 0.8350 | 83.50% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.7486 | 74.86% |
| Acute Oral Toxicity (c) | III | 0.5872 | 58.72% |
| Estrogen receptor binding | - | 0.5206 | 52.06% |
| Androgen receptor binding | + | 0.5913 | 59.13% |
| Thyroid receptor binding | - | 0.5992 | 59.92% |
| Glucocorticoid receptor binding | + | 0.6959 | 69.59% |
| Aromatase binding | - | 0.5851 | 58.51% |
| PPAR gamma | + | 0.6010 | 60.10% |
| Honey bee toxicity | - | 0.9292 | 92.92% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.6927 | 69.27% |
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 | 95.40% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.01% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.86% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.13% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.33% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.82% | 94.45% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.12% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.86% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.22% | 94.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.17% | 93.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 5324646 |
| LOTUS | LTS0186663 |
| wikiData | Q105270256 |