5,8-Dimethylquinoline
| Internal ID | 5d243995-b876-4189-98a7-ed0844ef1c56 |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives |
| IUPAC Name | 5,8-dimethylquinoline |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H11N/c1-8-5-6-9(2)11-10(8)4-3-7-12-11/h3-7H,1-2H3 |
| InChI Key | VVLZEQKZPNOPNS-UHFFFAOYSA-N |
| Popularity | 13 references in papers |
| Molecular Formula | C11H11N |
| Molecular Weight | 157.21 g/mol |
| Exact Mass | 157.089149355 g/mol |
| Topological Polar Surface Area (TPSA) | 12.90 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 2.85 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| 2623-50-9 |
| Quinoline, 5,8-dimethyl- |
| EINECS 220-078-1 |
| DTXSID10180867 |
| RefChem:101451 |
| DTXCID50103358 |
| 220-078-1 |
| VVLZEQKZPNOPNS-UHFFFAOYSA-N |
| 5,8-dimethyl-quinoline |
| SCHEMBL812451 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9963 | 99.63% |
| Caco-2 | + | 0.6778 | 67.78% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.8571 | 85.71% |
| Subcellular localzation | Lysosomes | 0.6999 | 69.99% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9784 | 97.84% |
| OATP1B3 inhibitior | + | 0.9678 | 96.78% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.7659 | 76.59% |
| P-glycoprotein inhibitior | - | 0.9828 | 98.28% |
| P-glycoprotein substrate | - | 0.9367 | 93.67% |
| CYP3A4 substrate | - | 0.6326 | 63.26% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8159 | 81.59% |
| CYP3A4 inhibition | - | 0.7629 | 76.29% |
| CYP2C9 inhibition | - | 0.8258 | 82.58% |
| CYP2C19 inhibition | + | 0.8602 | 86.02% |
| CYP2D6 inhibition | - | 0.6158 | 61.58% |
| CYP1A2 inhibition | + | 0.7955 | 79.55% |
| CYP2C8 inhibition | - | 0.8114 | 81.14% |
| CYP inhibitory promiscuity | - | 0.7327 | 73.27% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7800 | 78.00% |
| Carcinogenicity (trinary) | Non-required | 0.6928 | 69.28% |
| Eye corrosion | - | 0.8520 | 85.20% |
| Eye irritation | + | 0.9930 | 99.30% |
| Skin irritation | + | 0.8313 | 83.13% |
| Skin corrosion | - | 0.9332 | 93.32% |
| Ames mutagenesis | + | 0.8500 | 85.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3609 | 36.09% |
| Micronuclear | - | 0.6482 | 64.82% |
| Hepatotoxicity | + | 0.7375 | 73.75% |
| skin sensitisation | + | 0.5276 | 52.76% |
| Respiratory toxicity | - | 0.8556 | 85.56% |
| Reproductive toxicity | - | 0.5667 | 56.67% |
| Mitochondrial toxicity | - | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.6596 | 65.96% |
| Acute Oral Toxicity (c) | III | 0.6056 | 60.56% |
| Estrogen receptor binding | - | 0.8042 | 80.42% |
| Androgen receptor binding | - | 0.7629 | 76.29% |
| Thyroid receptor binding | - | 0.6822 | 68.22% |
| Glucocorticoid receptor binding | - | 0.7220 | 72.20% |
| Aromatase binding | - | 0.7036 | 70.36% |
| PPAR gamma | - | 0.8246 | 82.46% |
| Honey bee toxicity | - | 0.9792 | 97.92% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | - | 0.4917 | 49.17% |
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 |
|---|---|---|---|---|
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 91.47% | 93.65% |
| CHEMBL1868 | P17948 | Vascular endothelial growth factor receptor 1 | 90.51% | 96.47% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.12% | 94.73% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 88.45% | 93.10% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.96% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.21% | 96.00% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 85.00% | 96.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.85% | 91.11% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 83.76% | 92.97% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.76% | 85.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.42% | 94.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.76% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
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