2-Isopentylquinoline-4-one
| Internal ID | f584d9a5-95fc-4422-91dc-997fe8572d8c |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Quinolones and derivatives > Hydroquinolones |
| IUPAC Name | 2-(3-methylbutyl)-1H-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/h3-6,9-10H,7-8H2,1-2H3,(H,15,16) |
| InChI Key | BGYYBOVFEDTDIO-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) | 29.10 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 3.12 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| 2-(3-methylbutyl)-1H-quinolin-4-one |
| RefChem:87715 |
| SCHEMBL18172242 |
| CHEBI:211811 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.8547 | 85.47% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5468 | 54.68% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8972 | 89.72% |
| OATP1B3 inhibitior | + | 0.9549 | 95.49% |
| MATE1 inhibitior | - | 0.7200 | 72.00% |
| OCT2 inhibitior | + | 0.5500 | 55.00% |
| BSEP inhibitior | - | 0.7322 | 73.22% |
| P-glycoprotein inhibitior | - | 0.9551 | 95.51% |
| P-glycoprotein substrate | - | 0.7945 | 79.45% |
| CYP3A4 substrate | + | 0.5071 | 50.71% |
| CYP2C9 substrate | + | 0.6063 | 60.63% |
| CYP2D6 substrate | - | 0.8105 | 81.05% |
| CYP3A4 inhibition | - | 0.7947 | 79.47% |
| CYP2C9 inhibition | - | 0.8741 | 87.41% |
| CYP2C19 inhibition | - | 0.7014 | 70.14% |
| CYP2D6 inhibition | - | 0.6846 | 68.46% |
| CYP1A2 inhibition | + | 0.8703 | 87.03% |
| CYP2C8 inhibition | - | 0.9380 | 93.80% |
| CYP inhibitory promiscuity | - | 0.6638 | 66.38% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.7219 | 72.19% |
| Eye corrosion | - | 0.9902 | 99.02% |
| Eye irritation | + | 0.6470 | 64.70% |
| Skin irritation | - | 0.7188 | 71.88% |
| Skin corrosion | - | 0.8710 | 87.10% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6418 | 64.18% |
| Micronuclear | - | 0.6200 | 62.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.7540 | 75.40% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.7496 | 74.96% |
| Acute Oral Toxicity (c) | III | 0.7163 | 71.63% |
| Estrogen receptor binding | - | 0.5767 | 57.67% |
| Androgen receptor binding | - | 0.4881 | 48.81% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | - | 0.8493 | 84.93% |
| Aromatase binding | + | 0.6982 | 69.82% |
| PPAR gamma | - | 0.5778 | 57.78% |
| Honey bee toxicity | - | 0.9449 | 94.49% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | - | 0.4221 | 42.21% |
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 | 98.59% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.42% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.71% | 95.56% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 94.20% | 93.31% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.37% | 94.45% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 89.57% | 98.59% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 88.60% | 93.99% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.83% | 94.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.43% | 94.73% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 86.98% | 91.71% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.77% | 98.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.82% | 96.09% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 83.16% | 92.98% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.94% | 89.00% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 81.25% | 88.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 122640657 |
| LOTUS | LTS0038106 |
| wikiData | Q103816735 |