6-Amino-2,3-dimethylquinoline-5,8-dione
| Internal ID | 66b22a53-8bf5-49d3-9a81-e8391fa64f3a |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Quinoline quinones |
| IUPAC Name | 6-amino-2,3-dimethylquinoline-5,8-dione |
| SMILES (Canonical) | CC1=CC2=C(C(=O)C=C(C2=O)N)N=C1C |
| SMILES (Isomeric) | CC1=CC2=C(C(=O)C=C(C2=O)N)N=C1C |
| InChI | InChI=1S/C11H10N2O2/c1-5-3-7-10(13-6(5)2)9(14)4-8(12)11(7)15/h3-4H,12H2,1-2H3 |
| InChI Key | ISXQEWDUOZIESI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C11H10N2O2 |
| Molecular Weight | 202.21 g/mol |
| Exact Mass | 202.074227566 g/mol |
| Topological Polar Surface Area (TPSA) | 73.00 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 0.92 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| 6-amino-2,3-dimethylquinoline-5,8-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.6673 | 66.73% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.5846 | 58.46% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9638 | 96.38% |
| OATP1B3 inhibitior | + | 0.9609 | 96.09% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8405 | 84.05% |
| P-glycoprotein inhibitior | - | 0.9335 | 93.35% |
| P-glycoprotein substrate | - | 0.9081 | 90.81% |
| CYP3A4 substrate | - | 0.5902 | 59.02% |
| CYP2C9 substrate | - | 0.7905 | 79.05% |
| CYP2D6 substrate | - | 0.8531 | 85.31% |
| CYP3A4 inhibition | + | 0.5504 | 55.04% |
| CYP2C9 inhibition | + | 0.5480 | 54.80% |
| CYP2C19 inhibition | + | 0.6352 | 63.52% |
| CYP2D6 inhibition | - | 0.8120 | 81.20% |
| CYP1A2 inhibition | + | 0.7263 | 72.63% |
| CYP2C8 inhibition | - | 0.9390 | 93.90% |
| CYP inhibitory promiscuity | + | 0.8010 | 80.10% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.3985 | 39.85% |
| Eye corrosion | - | 0.9929 | 99.29% |
| Eye irritation | - | 0.4868 | 48.68% |
| Skin irritation | - | 0.7809 | 78.09% |
| Skin corrosion | - | 0.9522 | 95.22% |
| Ames mutagenesis | + | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7321 | 73.21% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.6928 | 69.28% |
| skin sensitisation | - | 0.8486 | 84.86% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.6585 | 65.85% |
| Acute Oral Toxicity (c) | III | 0.6382 | 63.82% |
| Estrogen receptor binding | + | 0.5486 | 54.86% |
| Androgen receptor binding | - | 0.4841 | 48.41% |
| Thyroid receptor binding | - | 0.6835 | 68.35% |
| Glucocorticoid receptor binding | - | 0.5209 | 52.09% |
| Aromatase binding | + | 0.6234 | 62.34% |
| PPAR gamma | - | 0.6893 | 68.93% |
| Honey bee toxicity | - | 0.8847 | 88.47% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | - | 0.6401 | 64.01% |
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 | 92.47% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.10% | 98.95% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 90.73% | 96.67% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.13% | 91.49% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.83% | 94.00% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 85.37% | 93.65% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.50% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.47% | 85.14% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 82.59% | 94.42% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.52% | 99.23% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.51% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.46% | 94.73% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 80.94% | 86.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.10% | 99.15% |
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| PubChem | 117846429 |
| LOTUS | LTS0002812 |
| wikiData | Q104169089 |