3-[4-[3-(hydroxymethyl)-6-(1H-indol-3-yl)-5-oxomorpholin-2-yl]phenoxy]propanenitrile
| Internal ID | c937e4ff-0538-4907-b0a2-50692c619620 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles |
| IUPAC Name | 3-[4-[3-(hydroxymethyl)-6-(1H-indol-3-yl)-5-oxomorpholin-2-yl]phenoxy]propanenitrile |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H21N3O4/c23-10-3-11-28-15-8-6-14(7-9-15)20-19(13-26)25-22(27)21(29-20)17-12-24-18-5-2-1-4-16(17)18/h1-2,4-9,12,19-21,24,26H,3,11,13H2,(H,25,27) |
| InChI Key | GMCSPTIRNYGHRP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H21N3O4 |
| Molecular Weight | 391.40 g/mol |
| Exact Mass | 391.15320616 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 2.75 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 3-[4-[3-(hydroxymethyl)-6-(1H-indol-3-yl)-5-oxomorpholin-2-yl]phenoxy]propanenitrile](https://plantaedb.com/storage/docs/compounds/2023/11/3-4-3-hydroxymethyl-6-1h-indol-3-yl-5-oxomorpholin-2-ylphenoxypropanenitrile.jpg "2D Structure of 3-[4-[3-(hydroxymethyl)-6-(1H-indol-3-yl)-5-oxomorpholin-2-yl]phenoxy]propanenitrile")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9629 | 96.29% |
| Caco-2 | - | 0.7469 | 74.69% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6959 | 69.59% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8548 | 85.48% |
| OATP1B3 inhibitior | + | 0.9453 | 94.53% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7611 | 76.11% |
| BSEP inhibitior | + | 0.7421 | 74.21% |
| P-glycoprotein inhibitior | + | 0.7245 | 72.45% |
| P-glycoprotein substrate | - | 0.7049 | 70.49% |
| CYP3A4 substrate | + | 0.6779 | 67.79% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7541 | 75.41% |
| CYP3A4 inhibition | - | 0.5375 | 53.75% |
| CYP2C9 inhibition | - | 0.6949 | 69.49% |
| CYP2C19 inhibition | - | 0.7584 | 75.84% |
| CYP2D6 inhibition | - | 0.8428 | 84.28% |
| CYP1A2 inhibition | + | 0.5109 | 51.09% |
| CYP2C8 inhibition | + | 0.7787 | 77.87% |
| CYP inhibitory promiscuity | - | 0.6402 | 64.02% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6592 | 65.92% |
| Eye corrosion | - | 0.9898 | 98.98% |
| Eye irritation | - | 0.9794 | 97.94% |
| Skin irritation | - | 0.8135 | 81.35% |
| Skin corrosion | - | 0.9467 | 94.67% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7306 | 73.06% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8844 | 88.44% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.6039 | 60.39% |
| Acute Oral Toxicity (c) | III | 0.6424 | 64.24% |
| Estrogen receptor binding | + | 0.6473 | 64.73% |
| Androgen receptor binding | + | 0.8619 | 86.19% |
| Thyroid receptor binding | + | 0.5152 | 51.52% |
| Glucocorticoid receptor binding | + | 0.6120 | 61.20% |
| Aromatase binding | + | 0.5958 | 59.58% |
| PPAR gamma | + | 0.7975 | 79.75% |
| Honey bee toxicity | - | 0.6355 | 63.55% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | - | 0.9204 | 92.04% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.14% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.02% | 97.09% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 93.69% | 92.67% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.30% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.54% | 94.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 91.63% | 94.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.30% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.11% | 98.95% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 89.84% | 91.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.29% | 95.56% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 87.72% | 98.59% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 87.64% | 86.92% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.69% | 94.73% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 86.28% | 95.83% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.01% | 99.23% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.16% | 92.62% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.35% | 99.15% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.22% | 99.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.43% | 98.75% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 83.09% | 95.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.99% | 95.93% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 81.06% | 89.67% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.29% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73837208 |
| LOTUS | LTS0140430 |
| wikiData | Q104665438 |