3-hydroxy-3-octyl-1H-quinoline-2,4-dione
| Internal ID | 8386d681-2b6e-4253-ba6e-d914f0e157f9 |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Hydroxyquinolines |
| IUPAC Name | 3-hydroxy-3-octyl-1H-quinoline-2,4-dione |
| SMILES (Canonical) | CCCCCCCCC1(C(=O)C2=CC=CC=C2NC1=O)O |
| SMILES (Isomeric) | CCCCCCCCC1(C(=O)C2=CC=CC=C2NC1=O)O |
| InChI | InChI=1S/C17H23NO3/c1-2-3-4-5-6-9-12-17(21)15(19)13-10-7-8-11-14(13)18-16(17)20/h7-8,10-11,21H,2-6,9,12H2,1H3,(H,18,20) |
| InChI Key | NRBMJXVDNAKWTI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H23NO3 |
| Molecular Weight | 289.40 g/mol |
| Exact Mass | 289.16779360 g/mol |
| Topological Polar Surface Area (TPSA) | 66.40 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 3.30 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9700 | 97.00% |
| Caco-2 | - | 0.6257 | 62.57% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7030 | 70.30% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9023 | 90.23% |
| OATP1B3 inhibitior | + | 0.9409 | 94.09% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.8568 | 85.68% |
| P-glycoprotein inhibitior | - | 0.9010 | 90.10% |
| P-glycoprotein substrate | - | 0.6720 | 67.20% |
| CYP3A4 substrate | - | 0.5233 | 52.33% |
| CYP2C9 substrate | + | 0.8024 | 80.24% |
| CYP2D6 substrate | - | 0.8740 | 87.40% |
| CYP3A4 inhibition | - | 0.7068 | 70.68% |
| CYP2C9 inhibition | - | 0.8563 | 85.63% |
| CYP2C19 inhibition | - | 0.6300 | 63.00% |
| CYP2D6 inhibition | - | 0.9160 | 91.60% |
| CYP1A2 inhibition | - | 0.6834 | 68.34% |
| CYP2C8 inhibition | - | 0.7493 | 74.93% |
| CYP inhibitory promiscuity | - | 0.8424 | 84.24% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6193 | 61.93% |
| Eye corrosion | - | 0.9927 | 99.27% |
| Eye irritation | - | 0.8925 | 89.25% |
| Skin irritation | - | 0.7627 | 76.27% |
| Skin corrosion | - | 0.9395 | 93.95% |
| Ames mutagenesis | - | 0.6437 | 64.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4182 | 41.82% |
| Micronuclear | + | 0.5800 | 58.00% |
| Hepatotoxicity | + | 0.6558 | 65.58% |
| skin sensitisation | - | 0.8612 | 86.12% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | + | 0.7720 | 77.20% |
| Acute Oral Toxicity (c) | III | 0.6213 | 62.13% |
| Estrogen receptor binding | + | 0.5348 | 53.48% |
| Androgen receptor binding | + | 0.7090 | 70.90% |
| Thyroid receptor binding | + | 0.7062 | 70.62% |
| Glucocorticoid receptor binding | - | 0.4887 | 48.87% |
| Aromatase binding | + | 0.5846 | 58.46% |
| PPAR gamma | + | 0.7148 | 71.48% |
| Honey bee toxicity | - | 0.9829 | 98.29% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.8322 | 83.22% |
| Fish aquatic toxicity | + | 0.8698 | 86.98% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.02% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.68% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.85% | 96.09% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 92.81% | 98.03% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.63% | 95.56% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 91.22% | 89.63% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.13% | 82.69% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 88.17% | 92.08% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.72% | 86.33% |
| CHEMBL5979 | P05186 | Alkaline phosphatase, tissue-nonspecific isozyme | 86.12% | 85.40% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.31% | 96.95% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.48% | 93.03% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 81.44% | 94.08% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.19% | 90.17% |
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compound!
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| PubChem | 163111671 |
| LOTUS | LTS0076963 |
| wikiData | Q105184314 |