4,8-Dimethylquinolin-6-ol
| Internal ID | 90210bd1-f77e-46c6-b0d7-ab8f1a2d9a50 |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Hydroxyquinolines |
| IUPAC Name | 4,8-dimethylquinolin-6-ol |
| SMILES (Canonical) | CC1=C2C=C(C=C(C2=NC=C1)C)O |
| SMILES (Isomeric) | CC1=C2C=C(C=C(C2=NC=C1)C)O |
| InChI | InChI=1S/C11H11NO/c1-7-3-4-12-11-8(2)5-9(13)6-10(7)11/h3-6,13H,1-2H3 |
| InChI Key | OJTRAADRYJYHPV-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C11H11NO |
| Molecular Weight | 173.21 g/mol |
| Exact Mass | 173.084063974 g/mol |
| Topological Polar Surface Area (TPSA) | 33.10 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 2.56 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| 4,8-dimethyl-6-hydroxyquinoline |
| SCHEMBL16431379 |
| CHEBI:227020 |
| DTXSID001047326 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9975 | 99.75% |
| Caco-2 | + | 0.6241 | 62.41% |
| Blood Brain Barrier | + | 0.7129 | 71.29% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5646 | 56.46% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9684 | 96.84% |
| OATP1B3 inhibitior | + | 0.9739 | 97.39% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.8206 | 82.06% |
| P-glycoprotein inhibitior | - | 0.9814 | 98.14% |
| P-glycoprotein substrate | - | 0.9074 | 90.74% |
| CYP3A4 substrate | - | 0.6388 | 63.88% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7985 | 79.85% |
| CYP3A4 inhibition | - | 0.7679 | 76.79% |
| CYP2C9 inhibition | - | 0.9438 | 94.38% |
| CYP2C19 inhibition | - | 0.8591 | 85.91% |
| CYP2D6 inhibition | - | 0.8517 | 85.17% |
| CYP1A2 inhibition | + | 0.8611 | 86.11% |
| CYP2C8 inhibition | + | 0.4573 | 45.73% |
| CYP inhibitory promiscuity | - | 0.8509 | 85.09% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8923 | 89.23% |
| Carcinogenicity (trinary) | Non-required | 0.7044 | 70.44% |
| Eye corrosion | - | 0.9886 | 98.86% |
| Eye irritation | + | 0.9847 | 98.47% |
| Skin irritation | - | 0.6066 | 60.66% |
| Skin corrosion | - | 0.9690 | 96.90% |
| Ames mutagenesis | + | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4074 | 40.74% |
| Micronuclear | + | 0.5300 | 53.00% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | - | 0.7415 | 74.15% |
| Respiratory toxicity | - | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | - | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.6871 | 68.71% |
| Acute Oral Toxicity (c) | III | 0.7217 | 72.17% |
| Estrogen receptor binding | - | 0.7370 | 73.70% |
| Androgen receptor binding | - | 0.6313 | 63.13% |
| Thyroid receptor binding | - | 0.6049 | 60.49% |
| Glucocorticoid receptor binding | - | 0.5362 | 53.62% |
| Aromatase binding | - | 0.6364 | 63.64% |
| PPAR gamma | - | 0.6931 | 69.31% |
| Honey bee toxicity | - | 0.9752 | 97.52% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.7000 | 70.00% |
| Fish aquatic toxicity | - | 0.7296 | 72.96% |
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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.64% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.41% | 91.11% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 91.82% | 93.10% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 91.63% | 93.65% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.95% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.60% | 89.00% |
| CHEMBL1868 | P17948 | Vascular endothelial growth factor receptor 1 | 87.89% | 96.47% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.82% | 98.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.45% | 94.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.37% | 99.15% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.74% | 86.33% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.22% | 89.62% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.20% | 85.14% |
| CHEMBL1913 | P09619 | Platelet-derived growth factor receptor beta | 80.14% | 95.70% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 21601950 |
| LOTUS | LTS0264735 |
| wikiData | Q77512879 |