N-(2-(4-hydroxyphenyl)-2-oxoethyl)acetamide
| Internal ID | da192aca-5470-406a-9cb2-9996ed805b3c |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | N-[2-(4-hydroxyphenyl)-2-oxoethyl]acetamide |
| SMILES (Canonical) | CC(=O)NCC(=O)C1=CC=C(C=C1)O |
| SMILES (Isomeric) | CC(=O)NCC(=O)C1=CC=C(C=C1)O |
| InChI | InChI=1S/C10H11NO3/c1-7(12)11-6-10(14)8-2-4-9(13)5-3-8/h2-5,13H,6H2,1H3,(H,11,12) |
| InChI Key | HBFARTJEFUKQDS-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C10H11NO3 |
| Molecular Weight | 193.20 g/mol |
| Exact Mass | 193.07389321 g/mol |
| Topological Polar Surface Area (TPSA) | 66.40 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 0.71 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| N-(2-(4-hydroxyphenyl)-2-oxoethyl)acetamide |
| N-(2-(4-Hydroxyphenyl)-2-oxoethyl)ethanimidate |
| N-[2-(4-Hydroxyphenyl)-2-oxoethyl]ethanimidate |
| RefChem:161593 |
| SCHEMBL7436867 |
| CHEMBL1811991 |
| CHEBI:69737 |
| Q27138082 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9905 | 99.05% |
| Caco-2 | + | 0.8002 | 80.02% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8794 | 87.94% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8409 | 84.09% |
| OATP1B3 inhibitior | + | 0.9534 | 95.34% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.9387 | 93.87% |
| P-glycoprotein inhibitior | - | 0.9825 | 98.25% |
| P-glycoprotein substrate | - | 0.8122 | 81.22% |
| CYP3A4 substrate | - | 0.6645 | 66.45% |
| CYP2C9 substrate | - | 0.6131 | 61.31% |
| CYP2D6 substrate | - | 0.8358 | 83.58% |
| CYP3A4 inhibition | - | 0.9344 | 93.44% |
| CYP2C9 inhibition | - | 0.9073 | 90.73% |
| CYP2C19 inhibition | - | 0.7589 | 75.89% |
| CYP2D6 inhibition | - | 0.9406 | 94.06% |
| CYP1A2 inhibition | - | 0.9107 | 91.07% |
| CYP2C8 inhibition | - | 0.6881 | 68.81% |
| CYP inhibitory promiscuity | - | 0.9429 | 94.29% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7457 | 74.57% |
| Carcinogenicity (trinary) | Non-required | 0.6293 | 62.93% |
| Eye corrosion | - | 0.9897 | 98.97% |
| Eye irritation | - | 0.5620 | 56.20% |
| Skin irritation | - | 0.7277 | 72.77% |
| Skin corrosion | - | 0.9562 | 95.62% |
| Ames mutagenesis | - | 0.7054 | 70.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8815 | 88.15% |
| Micronuclear | + | 0.5900 | 59.00% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | - | 0.8947 | 89.47% |
| Respiratory toxicity | - | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.6170 | 61.70% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.6844 | 68.44% |
| Acute Oral Toxicity (c) | III | 0.6876 | 68.76% |
| Estrogen receptor binding | - | 0.8541 | 85.41% |
| Androgen receptor binding | - | 0.5772 | 57.72% |
| Thyroid receptor binding | - | 0.8371 | 83.71% |
| Glucocorticoid receptor binding | - | 0.6390 | 63.90% |
| Aromatase binding | + | 0.6076 | 60.76% |
| PPAR gamma | - | 0.9214 | 92.14% |
| Honey bee toxicity | - | 0.9756 | 97.56% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.8200 | 82.00% |
| Fish aquatic toxicity | - | 0.7173 | 71.73% |
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 | 92.36% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.50% | 91.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.48% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.67% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.23% | 96.09% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 85.74% | 93.10% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.22% | 97.21% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 83.17% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.04% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 20457953 |
| LOTUS | LTS0177096 |
| wikiData | Q27138082 |