4(1H)-Quinolinone, 3-methoxy-1-methyl-
| Internal ID | af79cd4e-482c-4ebd-8458-02b6d9bfcd14 |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Quinolones and derivatives > Hydroquinolones |
| IUPAC Name | 3-methoxy-1-methylquinolin-4-one |
| SMILES (Canonical) | CN1C=C(C(=O)C2=CC=CC=C21)OC |
| SMILES (Isomeric) | CN1C=C(C(=O)C2=CC=CC=C21)OC |
| InChI | InChI=1S/C11H11NO2/c1-12-7-10(14-2)11(13)8-5-3-4-6-9(8)12/h3-7H,1-2H3 |
| InChI Key | LJFGKFSVGOVCKM-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C11H11NO2 |
| Molecular Weight | 189.21 g/mol |
| Exact Mass | 189.078978594 g/mol |
| Topological Polar Surface Area (TPSA) | 29.50 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 1.55 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| 52381-20-1 |
| 4(1H)-Quinolinone, 3-methoxy-1-methyl- |
| Compound NP-008000 |
| LJFGKFSVGOVCKM-UHFFFAOYSA-N |
| AKOS040739392 |
| 1-Methyl-3-methoxyquinoline-4(1H)-one |
| 3-Methoxy-1-methyl-4(1H)-quinolinone # |
| Z2181852587 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9795 | 97.95% |
| Caco-2 | + | 0.9464 | 94.64% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | + | 0.9429 | 94.29% |
| Subcellular localzation | Mitochondria | 0.6726 | 67.26% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9628 | 96.28% |
| OATP1B3 inhibitior | + | 0.9653 | 96.53% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.8555 | 85.55% |
| P-glycoprotein inhibitior | - | 0.9483 | 94.83% |
| P-glycoprotein substrate | - | 0.9023 | 90.23% |
| CYP3A4 substrate | + | 0.5052 | 50.52% |
| CYP2C9 substrate | - | 0.8165 | 81.65% |
| CYP2D6 substrate | - | 0.8111 | 81.11% |
| CYP3A4 inhibition | - | 0.6188 | 61.88% |
| CYP2C9 inhibition | - | 0.8852 | 88.52% |
| CYP2C19 inhibition | - | 0.6544 | 65.44% |
| CYP2D6 inhibition | - | 0.8729 | 87.29% |
| CYP1A2 inhibition | + | 0.8429 | 84.29% |
| CYP2C8 inhibition | - | 0.8991 | 89.91% |
| CYP inhibitory promiscuity | + | 0.7345 | 73.45% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9710 | 97.10% |
| Carcinogenicity (trinary) | Non-required | 0.4562 | 45.62% |
| Eye corrosion | - | 0.9942 | 99.42% |
| Eye irritation | + | 0.8119 | 81.19% |
| Skin irritation | - | 0.8081 | 80.81% |
| Skin corrosion | - | 0.9666 | 96.66% |
| Ames mutagenesis | + | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6145 | 61.45% |
| Micronuclear | + | 0.7359 | 73.59% |
| Hepatotoxicity | + | 0.6500 | 65.00% |
| skin sensitisation | - | 0.9147 | 91.47% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.6401 | 64.01% |
| Acute Oral Toxicity (c) | III | 0.7810 | 78.10% |
| Estrogen receptor binding | - | 0.8691 | 86.91% |
| Androgen receptor binding | - | 0.5557 | 55.57% |
| Thyroid receptor binding | - | 0.6993 | 69.93% |
| Glucocorticoid receptor binding | - | 0.9276 | 92.76% |
| Aromatase binding | - | 0.6874 | 68.74% |
| PPAR gamma | - | 0.9228 | 92.28% |
| Honey bee toxicity | - | 0.9193 | 91.93% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.8300 | 83.00% |
| Fish aquatic toxicity | - | 0.6398 | 63.98% |
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 | 98.26% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.10% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.27% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.03% | 98.95% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 92.41% | 93.99% |
| CHEMBL1899 | P46098 | Serotonin 3a (5-HT3a) receptor | 89.23% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.72% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.78% | 94.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.04% | 98.75% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.59% | 96.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.51% | 99.23% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.41% | 94.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| PubChem | 605012 |
| LOTUS | LTS0097114 |
| wikiData | Q75068823 |