1-Methyl-1,4-dihydroquinoline
| Internal ID | 678de6c3-5ca1-4ee5-857d-55991003256f |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Quinolones and derivatives > Hydroquinolones |
| IUPAC Name | 1-methyl-4H-quinoline |
| SMILES (Canonical) | CN1C=CCC2=CC=CC=C21 |
| SMILES (Isomeric) | CN1C=CCC2=CC=CC=C21 |
| InChI | InChI=1S/C10H11N/c1-11-8-4-6-9-5-2-3-7-10(9)11/h2-5,7-8H,6H2,1H3 |
| InChI Key | IYXNNGRYVMRROG-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C10H11N |
| Molecular Weight | 145.20 g/mol |
| Exact Mass | 145.089149355 g/mol |
| Topological Polar Surface Area (TPSA) | 3.20 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.19 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| N-methyl-1,4-dihydroquinoline |
| SCHEMBL1198917 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9791 | 97.91% |
| Caco-2 | + | 0.9729 | 97.29% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.3474 | 34.74% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9542 | 95.42% |
| OATP1B3 inhibitior | + | 0.9561 | 95.61% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | - | 0.8597 | 85.97% |
| P-glycoprotein inhibitior | - | 0.9923 | 99.23% |
| P-glycoprotein substrate | - | 0.9448 | 94.48% |
| CYP3A4 substrate | - | 0.5562 | 55.62% |
| CYP2C9 substrate | + | 0.7977 | 79.77% |
| CYP2D6 substrate | + | 0.5171 | 51.71% |
| CYP3A4 inhibition | - | 0.6359 | 63.59% |
| CYP2C9 inhibition | - | 0.7467 | 74.67% |
| CYP2C19 inhibition | + | 0.6356 | 63.56% |
| CYP2D6 inhibition | + | 0.5000 | 50.00% |
| CYP1A2 inhibition | + | 0.6584 | 65.84% |
| CYP2C8 inhibition | - | 0.9878 | 98.78% |
| CYP inhibitory promiscuity | + | 0.8835 | 88.35% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8710 | 87.10% |
| Carcinogenicity (trinary) | Non-required | 0.4809 | 48.09% |
| Eye corrosion | - | 0.9068 | 90.68% |
| Eye irritation | + | 0.9849 | 98.49% |
| Skin irritation | + | 0.5801 | 58.01% |
| Skin corrosion | - | 0.7877 | 78.77% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6719 | 67.19% |
| Micronuclear | + | 0.5427 | 54.27% |
| Hepatotoxicity | + | 0.7319 | 73.19% |
| skin sensitisation | - | 0.6603 | 66.03% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | - | 0.5000 | 50.00% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.5068 | 50.68% |
| Acute Oral Toxicity (c) | III | 0.7542 | 75.42% |
| Estrogen receptor binding | - | 0.8500 | 85.00% |
| Androgen receptor binding | - | 0.9214 | 92.14% |
| Thyroid receptor binding | - | 0.8383 | 83.83% |
| Glucocorticoid receptor binding | - | 0.8140 | 81.40% |
| Aromatase binding | - | 0.6706 | 67.06% |
| PPAR gamma | - | 0.7959 | 79.59% |
| Honey bee toxicity | - | 0.9697 | 96.97% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.9000 | 90.00% |
| Fish aquatic toxicity | + | 0.7183 | 71.83% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.99% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.46% | 95.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.57% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.14% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.25% | 86.33% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 83.62% | 93.65% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.34% | 90.00% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 82.27% | 96.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.68% | 91.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 12490232 |
| LOTUS | LTS0031323 |
| wikiData | Q75070019 |