2-methylimidazo(1,5-b)isoquinoline-1,3,5(2H)-trione
| Internal ID | 8b36097c-8102-4866-83b0-cdc986fa6591 |
| Taxonomy | Organoheterocyclic compounds > Isoquinolines and derivatives > Isoquinolones and derivatives |
| IUPAC Name | 2-methylimidazo[1,5-b]isoquinoline-1,3,5-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H8N2O3/c1-13-11(16)9-6-7-4-2-3-5-8(7)10(15)14(9)12(13)17/h2-6H,1H3 |
| InChI Key | IDMYNLZBTJJKQK-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C12H8N2O3 |
| Molecular Weight | 228.20 g/mol |
| Exact Mass | 228.05349212 g/mol |
| Topological Polar Surface Area (TPSA) | 57.70 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 1.06 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9928 | 99.28% |
| Caco-2 | + | 0.9315 | 93.15% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8658 | 86.58% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9057 | 90.57% |
| OATP1B3 inhibitior | + | 0.9543 | 95.43% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8917 | 89.17% |
| BSEP inhibitior | - | 0.8772 | 87.72% |
| P-glycoprotein inhibitior | - | 0.9458 | 94.58% |
| P-glycoprotein substrate | - | 0.9344 | 93.44% |
| CYP3A4 substrate | + | 0.5189 | 51.89% |
| CYP2C9 substrate | - | 0.5852 | 58.52% |
| CYP2D6 substrate | - | 0.8428 | 84.28% |
| CYP3A4 inhibition | - | 0.6620 | 66.20% |
| CYP2C9 inhibition | - | 0.8648 | 86.48% |
| CYP2C19 inhibition | - | 0.7983 | 79.83% |
| CYP2D6 inhibition | - | 0.9398 | 93.98% |
| CYP1A2 inhibition | + | 0.5176 | 51.76% |
| CYP2C8 inhibition | - | 0.9101 | 91.01% |
| CYP inhibitory promiscuity | - | 0.9154 | 91.54% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6222 | 62.22% |
| Eye corrosion | - | 0.9842 | 98.42% |
| Eye irritation | - | 0.8021 | 80.21% |
| Skin irritation | - | 0.8507 | 85.07% |
| Skin corrosion | - | 0.9571 | 95.71% |
| Ames mutagenesis | + | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7924 | 79.24% |
| Micronuclear | + | 0.8900 | 89.00% |
| Hepatotoxicity | + | 0.7054 | 70.54% |
| skin sensitisation | - | 0.9382 | 93.82% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.5111 | 51.11% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.6985 | 69.85% |
| Acute Oral Toxicity (c) | III | 0.6342 | 63.42% |
| Estrogen receptor binding | - | 0.5376 | 53.76% |
| Androgen receptor binding | - | 0.5634 | 56.34% |
| Thyroid receptor binding | - | 0.6604 | 66.04% |
| Glucocorticoid receptor binding | + | 0.6448 | 64.48% |
| Aromatase binding | + | 0.6004 | 60.04% |
| PPAR gamma | - | 0.6867 | 68.67% |
| Honey bee toxicity | - | 0.9561 | 95.61% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.8200 | 82.00% |
| Fish aquatic toxicity | - | 0.5566 | 55.66% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.06% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.07% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.37% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.04% | 86.33% |
| CHEMBL1899 | P46098 | Serotonin 3a (5-HT3a) receptor | 84.87% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.64% | 94.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 83.66% | 93.40% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.88% | 99.23% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.38% | 93.99% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 82.04% | 93.65% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 123692478 |
| LOTUS | LTS0195003 |
| wikiData | Q77492622 |