Quinolin-2-ylmethyl acetate
| Internal ID | 97294136-f62c-4626-bf05-ca7f6eaed3e3 |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives |
| IUPAC Name | quinolin-2-ylmethyl acetate |
| SMILES (Canonical) | CC(=O)OCC1=NC2=CC=CC=C2C=C1 |
| SMILES (Isomeric) | CC(=O)OCC1=NC2=CC=CC=C2C=C1 |
| InChI | InChI=1S/C12H11NO2/c1-9(14)15-8-11-7-6-10-4-2-3-5-12(10)13-11/h2-7H,8H2,1H3 |
| InChI Key | DNRJGKANFCXPLY-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C12H11NO2 |
| Molecular Weight | 201.22 g/mol |
| Exact Mass | 201.078978594 g/mol |
| Topological Polar Surface Area (TPSA) | 39.20 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 2.30 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| 60483-07-0 |
| (QUINOLIN-2-YL)METHYL ACETATE |
| quinoline-2-methanol acetate |
| QUINOLIN-2-YLMETHYLACETATE |
| NSC118158 |
| SCHEMBL3951224 |
| DTXSID00297796 |
| NSC-118158 |
| CS-0244270 |
| FT-0729730 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6774 | 67.74% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6078 | 60.78% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9456 | 94.56% |
| OATP1B3 inhibitior | + | 0.9524 | 95.24% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.7187 | 71.87% |
| P-glycoprotein inhibitior | - | 0.9781 | 97.81% |
| P-glycoprotein substrate | - | 0.9727 | 97.27% |
| CYP3A4 substrate | - | 0.5658 | 56.58% |
| CYP2C9 substrate | - | 0.5963 | 59.63% |
| CYP2D6 substrate | - | 0.8595 | 85.95% |
| CYP3A4 inhibition | - | 0.6652 | 66.52% |
| CYP2C9 inhibition | - | 0.6551 | 65.51% |
| CYP2C19 inhibition | + | 0.6043 | 60.43% |
| CYP2D6 inhibition | - | 0.9244 | 92.44% |
| CYP1A2 inhibition | + | 0.9251 | 92.51% |
| CYP2C8 inhibition | - | 0.5730 | 57.30% |
| CYP inhibitory promiscuity | + | 0.5497 | 54.97% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8039 | 80.39% |
| Carcinogenicity (trinary) | Non-required | 0.7922 | 79.22% |
| Eye corrosion | - | 0.9787 | 97.87% |
| Eye irritation | + | 0.8735 | 87.35% |
| Skin irritation | + | 0.5064 | 50.64% |
| Skin corrosion | - | 0.9447 | 94.47% |
| Ames mutagenesis | + | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4780 | 47.80% |
| Micronuclear | - | 0.6200 | 62.00% |
| Hepatotoxicity | + | 0.5199 | 51.99% |
| skin sensitisation | - | 0.8967 | 89.67% |
| Respiratory toxicity | - | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.6127 | 61.27% |
| Acute Oral Toxicity (c) | III | 0.7092 | 70.92% |
| Estrogen receptor binding | + | 0.6495 | 64.95% |
| Androgen receptor binding | - | 0.5539 | 55.39% |
| Thyroid receptor binding | - | 0.6840 | 68.40% |
| Glucocorticoid receptor binding | - | 0.7351 | 73.51% |
| Aromatase binding | + | 0.6474 | 64.74% |
| PPAR gamma | - | 0.6951 | 69.51% |
| Honey bee toxicity | - | 0.9629 | 96.29% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6655 | 66.55% |
| Fish aquatic toxicity | - | 0.3978 | 39.78% |
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 | 92.02% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.15% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.26% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.95% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.34% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.41% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.66% | 94.00% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 82.89% | 89.44% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 82.71% | 96.67% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.10% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 273161 |
| LOTUS | LTS0189959 |
| wikiData | Q82039182 |