2,3-Dimethyl-8-(methylamino)quinoline-5,6-dione
| Internal ID | e839b804-a02e-441e-9a0f-5d0eab627bb4 |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Hydroquinolines |
| IUPAC Name | 2,3-dimethyl-8-(methylamino)quinoline-5,6-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H12N2O2/c1-6-4-8-11(14-7(6)2)9(13-3)5-10(15)12(8)16/h4-5,13H,1-3H3 |
| InChI Key | SMGIRSIOLTXPPH-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C12H12N2O2 |
| Molecular Weight | 216.24 g/mol |
| Exact Mass | 216.089877630 g/mol |
| Topological Polar Surface Area (TPSA) | 59.10 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 1.02 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9948 | 99.48% |
| Caco-2 | + | 0.5539 | 55.39% |
| Blood Brain Barrier | + | 0.7129 | 71.29% |
| Human oral bioavailability | + | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.6198 | 61.98% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9484 | 94.84% |
| OATP1B3 inhibitior | + | 0.9573 | 95.73% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8377 | 83.77% |
| P-glycoprotein inhibitior | - | 0.9438 | 94.38% |
| P-glycoprotein substrate | - | 0.8755 | 87.55% |
| CYP3A4 substrate | - | 0.5209 | 52.09% |
| CYP2C9 substrate | - | 0.8101 | 81.01% |
| CYP2D6 substrate | - | 0.8552 | 85.52% |
| CYP3A4 inhibition | + | 0.6569 | 65.69% |
| CYP2C9 inhibition | - | 0.6513 | 65.13% |
| CYP2C19 inhibition | - | 0.5330 | 53.30% |
| CYP2D6 inhibition | - | 0.7629 | 76.29% |
| CYP1A2 inhibition | + | 0.6580 | 65.80% |
| CYP2C8 inhibition | - | 0.9427 | 94.27% |
| CYP inhibitory promiscuity | + | 0.8325 | 83.25% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9310 | 93.10% |
| Carcinogenicity (trinary) | Danger | 0.3992 | 39.92% |
| Eye corrosion | - | 0.9889 | 98.89% |
| Eye irritation | + | 0.7827 | 78.27% |
| Skin irritation | - | 0.7658 | 76.58% |
| Skin corrosion | - | 0.9466 | 94.66% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5880 | 58.80% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.7125 | 71.25% |
| skin sensitisation | - | 0.8509 | 85.09% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | - | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.6266 | 62.66% |
| Acute Oral Toxicity (c) | III | 0.6229 | 62.29% |
| Estrogen receptor binding | - | 0.5630 | 56.30% |
| Androgen receptor binding | - | 0.4937 | 49.37% |
| Thyroid receptor binding | + | 0.5535 | 55.35% |
| Glucocorticoid receptor binding | - | 0.5653 | 56.53% |
| Aromatase binding | + | 0.5551 | 55.51% |
| PPAR gamma | - | 0.8004 | 80.04% |
| Honey bee toxicity | - | 0.9055 | 90.55% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5404 | 54.04% |
| Fish aquatic toxicity | - | 0.6346 | 63.46% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 94.20% | 98.95% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 90.72% | 96.67% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.32% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.88% | 95.56% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 87.29% | 89.63% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.27% | 94.73% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.89% | 93.03% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 83.87% | 93.65% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.63% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.58% | 99.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.93% | 90.71% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.55% | 96.00% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 81.32% | 85.94% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139589409 |
| LOTUS | LTS0104587 |
| wikiData | Q104197431 |