2-(3-methylbutyl)-3H-quinolin-4-one
| Internal ID | be345f29-69d3-4a9c-a757-12df74c884d1 |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Hydroquinolines |
| IUPAC Name | 2-(3-methylbutyl)-3H-quinolin-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H17NO/c1-10(2)7-8-11-9-14(16)12-5-3-4-6-13(12)15-11/h3-6,10H,7-9H2,1-2H3 |
| InChI Key | GFWSKQYVHJWARZ-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C14H17NO |
| Molecular Weight | 215.29 g/mol |
| Exact Mass | 215.131014166 g/mol |
| Topological Polar Surface Area (TPSA) | 29.40 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 3.78 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9969 | 99.69% |
| Caco-2 | + | 0.9134 | 91.34% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.7043 | 70.43% |
| OATP2B1 inhibitior | - | 0.8597 | 85.97% |
| OATP1B1 inhibitior | + | 0.9511 | 95.11% |
| OATP1B3 inhibitior | + | 0.9553 | 95.53% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | - | 0.8393 | 83.93% |
| P-glycoprotein inhibitior | - | 0.9553 | 95.53% |
| P-glycoprotein substrate | - | 0.7001 | 70.01% |
| CYP3A4 substrate | - | 0.5214 | 52.14% |
| CYP2C9 substrate | + | 0.6141 | 61.41% |
| CYP2D6 substrate | - | 0.7848 | 78.48% |
| CYP3A4 inhibition | - | 0.6170 | 61.70% |
| CYP2C9 inhibition | - | 0.6945 | 69.45% |
| CYP2C19 inhibition | - | 0.6152 | 61.52% |
| CYP2D6 inhibition | - | 0.7292 | 72.92% |
| CYP1A2 inhibition | + | 0.8282 | 82.82% |
| CYP2C8 inhibition | - | 0.9693 | 96.93% |
| CYP inhibitory promiscuity | - | 0.6716 | 67.16% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.6896 | 68.96% |
| Eye corrosion | - | 0.9782 | 97.82% |
| Eye irritation | + | 0.6909 | 69.09% |
| Skin irritation | - | 0.6855 | 68.55% |
| Skin corrosion | - | 0.8144 | 81.44% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7163 | 71.63% |
| Micronuclear | - | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.6572 | 65.72% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.5614 | 56.14% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.4514 | 45.14% |
| Acute Oral Toxicity (c) | III | 0.8010 | 80.10% |
| Estrogen receptor binding | - | 0.7062 | 70.62% |
| Androgen receptor binding | - | 0.8230 | 82.30% |
| Thyroid receptor binding | - | 0.6185 | 61.85% |
| Glucocorticoid receptor binding | - | 0.8158 | 81.58% |
| Aromatase binding | + | 0.5448 | 54.48% |
| PPAR gamma | + | 0.5340 | 53.40% |
| Honey bee toxicity | - | 0.9226 | 92.26% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | - | 0.3864 | 38.64% |
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 | 98.94% | 98.95% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 94.19% | 93.31% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.78% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.82% | 82.69% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.84% | 96.09% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 87.35% | 92.51% |
| CHEMBL6007 | O75762 | Transient receptor potential cation channel subfamily A member 1 | 84.61% | 92.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.94% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.49% | 90.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.05% | 99.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.54% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.95% | 94.73% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 80.66% | 96.67% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 122640658 |
| LOTUS | LTS0120928 |
| wikiData | Q105106825 |