2-[4-(1,3-benzodioxol-5-yl)butyl]quinolin-4-ol
| Internal ID | 09f5c167-7ec9-4a8c-89b2-d3e174333d11 |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Quinolones and derivatives > Hydroquinolones |
| IUPAC Name | 2-[4-(1,3-benzodioxol-5-yl)butyl]quinolin-4-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H19NO3/c22-18-12-15(21-17-8-4-3-7-16(17)18)6-2-1-5-14-9-10-19-20(11-14)24-13-23-19/h3-4,7-12H,1-2,5-6,13H2,(H,21,22) |
| InChI Key | WVIITJBBQPBPEB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H19NO3 |
| Molecular Weight | 321.40 g/mol |
| Exact Mass | 321.13649347 g/mol |
| Topological Polar Surface Area (TPSA) | 51.60 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 4.23 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 2-[4-(1,3-benzodioxol-5-yl)butyl]quinolin-4-ol](https://plantaedb.com/storage/docs/compounds/2023/07/2-4-13-benzodioxol-5-ylbutylquinolin-4-ol.jpg "2D Structure of 2-[4-(1,3-benzodioxol-5-yl)butyl]quinolin-4-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9872 | 98.72% |
| Caco-2 | + | 0.6563 | 65.63% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.8472 | 84.72% |
| OATP2B1 inhibitior | - | 0.8586 | 85.86% |
| OATP1B1 inhibitior | + | 0.9201 | 92.01% |
| OATP1B3 inhibitior | + | 0.9415 | 94.15% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.7368 | 73.68% |
| P-glycoprotein inhibitior | + | 0.7240 | 72.40% |
| P-glycoprotein substrate | - | 0.8577 | 85.77% |
| CYP3A4 substrate | + | 0.5414 | 54.14% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7592 | 75.92% |
| CYP3A4 inhibition | + | 0.5999 | 59.99% |
| CYP2C9 inhibition | - | 0.5872 | 58.72% |
| CYP2C19 inhibition | - | 0.5104 | 51.04% |
| CYP2D6 inhibition | + | 0.6824 | 68.24% |
| CYP1A2 inhibition | + | 0.9232 | 92.32% |
| CYP2C8 inhibition | + | 0.6879 | 68.79% |
| CYP inhibitory promiscuity | + | 0.6706 | 67.06% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5625 | 56.25% |
| Eye corrosion | - | 0.9889 | 98.89% |
| Eye irritation | - | 0.4913 | 49.13% |
| Skin irritation | - | 0.7532 | 75.32% |
| Skin corrosion | - | 0.9439 | 94.39% |
| Ames mutagenesis | + | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8999 | 89.99% |
| Micronuclear | - | 0.5241 | 52.41% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8018 | 80.18% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.7392 | 73.92% |
| Acute Oral Toxicity (c) | III | 0.6027 | 60.27% |
| Estrogen receptor binding | + | 0.9385 | 93.85% |
| Androgen receptor binding | + | 0.7921 | 79.21% |
| Thyroid receptor binding | + | 0.6454 | 64.54% |
| Glucocorticoid receptor binding | + | 0.6798 | 67.98% |
| Aromatase binding | + | 0.7611 | 76.11% |
| PPAR gamma | + | 0.7798 | 77.98% |
| Honey bee toxicity | - | 0.9012 | 90.12% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | - | 0.5000 | 50.00% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.21% | 91.11% |
| CHEMBL240 | Q12809 | HERG | 98.89% | 89.76% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.33% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.91% | 98.95% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 95.48% | 96.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.63% | 86.33% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 93.16% | 92.51% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 89.73% | 92.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.01% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.90% | 94.73% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.73% | 95.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.34% | 99.17% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 85.57% | 94.62% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.73% | 94.00% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 83.63% | 93.81% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.93% | 96.77% |
| CHEMBL3891 | P07384 | Calpain 1 | 81.73% | 93.04% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 80.70% | 97.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.16% | 94.80% |
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