N-(4-Hydroxy-2-methoxyphenyl)acetamide
| Internal ID | 477a7497-a981-4141-8031-f83ac1cdf41e |
| Taxonomy | Benzenoids > Phenols > Methoxyphenols |
| IUPAC Name | N-(4-hydroxy-2-methoxyphenyl)acetamide |
| SMILES (Canonical) | CC(=O)NC1=C(C=C(C=C1)O)OC |
| SMILES (Isomeric) | CC(=O)NC1=C(C=C(C=C1)O)OC |
| InChI | InChI=1S/C9H11NO3/c1-6(11)10-8-4-3-7(12)5-9(8)13-2/h3-5,12H,1-2H3,(H,10,11) |
| InChI Key | WSLZRANFLVSYSP-UHFFFAOYSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C9H11NO3 |
| Molecular Weight | 181.19 g/mol |
| Exact Mass | 181.07389321 g/mol |
| Topological Polar Surface Area (TPSA) | 58.60 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 1.36 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| 5307-06-2 |
| 4-Acetylamino-3-methoxyphenol |
| SCHEMBL14782205 |
| DTXSID90738724 |
| N-(4-hydroxy-2-methoxyphenyl) acetamide |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9765 | 97.65% |
| Caco-2 | + | 0.7142 | 71.42% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8519 | 85.19% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9353 | 93.53% |
| OATP1B3 inhibitior | + | 0.9685 | 96.85% |
| MATE1 inhibitior | - | 0.7000 | 70.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8506 | 85.06% |
| P-glycoprotein inhibitior | - | 0.9860 | 98.60% |
| P-glycoprotein substrate | - | 0.7341 | 73.41% |
| CYP3A4 substrate | - | 0.5411 | 54.11% |
| CYP2C9 substrate | + | 0.6173 | 61.73% |
| CYP2D6 substrate | - | 0.7772 | 77.72% |
| CYP3A4 inhibition | - | 0.9444 | 94.44% |
| CYP2C9 inhibition | - | 0.9680 | 96.80% |
| CYP2C19 inhibition | - | 0.8935 | 89.35% |
| CYP2D6 inhibition | - | 0.9435 | 94.35% |
| CYP1A2 inhibition | - | 0.6507 | 65.07% |
| CYP2C8 inhibition | - | 0.7478 | 74.78% |
| CYP inhibitory promiscuity | - | 0.8068 | 80.68% |
| UGT catelyzed | + | 0.8362 | 83.62% |
| Carcinogenicity (binary) | - | 0.6616 | 66.16% |
| Carcinogenicity (trinary) | Non-required | 0.6476 | 64.76% |
| Eye corrosion | - | 0.9849 | 98.49% |
| Eye irritation | + | 0.7495 | 74.95% |
| Skin irritation | - | 0.8241 | 82.41% |
| Skin corrosion | - | 0.9872 | 98.72% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5602 | 56.02% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.5539 | 55.39% |
| skin sensitisation | - | 0.9180 | 91.80% |
| Respiratory toxicity | - | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | - | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.7352 | 73.52% |
| Acute Oral Toxicity (c) | III | 0.7440 | 74.40% |
| Estrogen receptor binding | - | 0.6667 | 66.67% |
| Androgen receptor binding | - | 0.6813 | 68.13% |
| Thyroid receptor binding | + | 0.5379 | 53.79% |
| Glucocorticoid receptor binding | - | 0.8705 | 87.05% |
| Aromatase binding | - | 0.7389 | 73.89% |
| PPAR gamma | - | 0.6054 | 60.54% |
| Honey bee toxicity | - | 0.9334 | 93.34% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.6449 | 64.49% |
| Fish aquatic toxicity | - | 0.3676 | 36.76% |
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 | 93.65% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.47% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.08% | 85.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.98% | 91.19% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.36% | 94.45% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.76% | 98.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.12% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.58% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.47% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.04% | 94.73% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.75% | 89.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.09% | 98.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.79% | 97.21% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.24% | 86.33% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.10% | 89.62% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.09% | 90.00% |
| CHEMBL256 | P0DMS8 | Adenosine A3 receptor | 80.88% | 95.93% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.13% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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