N-[2-(4-hydroxyphenyl)ethyl]-2-(1H-indol-3-yl)acetamide
| Internal ID | a0fef11a-d1e8-47ec-b75d-38cf4c752680 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles |
| IUPAC Name | N-[2-(4-hydroxyphenyl)ethyl]-2-(1H-indol-3-yl)acetamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H18N2O2/c21-15-7-5-13(6-8-15)9-10-19-18(22)11-14-12-20-17-4-2-1-3-16(14)17/h1-8,12,20-21H,9-11H2,(H,19,22) |
| InChI Key | IZQAJLPHRDTNTA-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H18N2O2 |
| Molecular Weight | 294.30 g/mol |
| Exact Mass | 294.136827821 g/mol |
| Topological Polar Surface Area (TPSA) | 65.10 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 2.77 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| N-[2-(4-hydroxyphenyl)ethyl]-2-(1H-indol-3-yl)acetamide |
| NPD6906 |
| CHEBI:204985 |
| STL515890 |
| AKOS032434791 |
| Z728882316 |
![2D Structure of N-[2-(4-hydroxyphenyl)ethyl]-2-(1H-indol-3-yl)acetamide](https://plantaedb.com/storage/docs/compounds/2023/11/n-2-4-hydroxyphenylethyl-2-1h-indol-3-ylacetamide.jpg "2D Structure of N-[2-(4-hydroxyphenyl)ethyl]-2-(1H-indol-3-yl)acetamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6392 | 63.92% |
| Blood Brain Barrier | + | 0.7788 | 77.88% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8262 | 82.62% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9005 | 90.05% |
| OATP1B3 inhibitior | + | 0.9476 | 94.76% |
| MATE1 inhibitior | - | 0.7809 | 78.09% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.7676 | 76.76% |
| P-glycoprotein inhibitior | - | 0.7892 | 78.92% |
| P-glycoprotein substrate | + | 0.5117 | 51.17% |
| CYP3A4 substrate | + | 0.5839 | 58.39% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7436 | 74.36% |
| CYP3A4 inhibition | - | 0.5982 | 59.82% |
| CYP2C9 inhibition | - | 0.6207 | 62.07% |
| CYP2C19 inhibition | - | 0.6847 | 68.47% |
| CYP2D6 inhibition | - | 0.5368 | 53.68% |
| CYP1A2 inhibition | + | 0.6933 | 69.33% |
| CYP2C8 inhibition | + | 0.7540 | 75.40% |
| CYP inhibitory promiscuity | + | 0.7397 | 73.97% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6079 | 60.79% |
| Eye corrosion | - | 0.9955 | 99.55% |
| Eye irritation | - | 0.9521 | 95.21% |
| Skin irritation | - | 0.8202 | 82.02% |
| Skin corrosion | - | 0.9607 | 96.07% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7683 | 76.83% |
| Micronuclear | + | 0.5800 | 58.00% |
| Hepatotoxicity | - | 0.6500 | 65.00% |
| skin sensitisation | - | 0.9066 | 90.66% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.7840 | 78.40% |
| Acute Oral Toxicity (c) | III | 0.6548 | 65.48% |
| Estrogen receptor binding | + | 0.7507 | 75.07% |
| Androgen receptor binding | + | 0.6753 | 67.53% |
| Thyroid receptor binding | - | 0.6231 | 62.31% |
| Glucocorticoid receptor binding | + | 0.5647 | 56.47% |
| Aromatase binding | + | 0.6334 | 63.34% |
| PPAR gamma | + | 0.7932 | 79.32% |
| Honey bee toxicity | - | 0.8125 | 81.25% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | - | 0.7149 | 71.49% |
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 | 99.27% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.33% | 98.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 93.26% | 98.75% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 91.34% | 96.67% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 89.13% | 94.62% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 88.75% | 95.00% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 87.98% | 89.33% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 87.32% | 90.20% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 86.94% | 92.67% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.90% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.38% | 96.09% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 85.40% | 98.59% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.68% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.17% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.90% | 99.17% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 83.68% | 88.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.27% | 95.50% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 81.11% | 89.67% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 80.88% | 82.86% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 80.63% | 93.81% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.27% | 90.08% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.05% | 94.75% |
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 | 7097288 |
| LOTUS | LTS0145673 |
| wikiData | Q77421352 |