N-[3-(2-Aminophenyl)-3-oxopropyl]acetamide
| Internal ID | e71d9b9e-4cdf-483b-a5a1-1874fd061c17 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | N-[3-(2-aminophenyl)-3-oxopropyl]acetamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H14N2O2/c1-8(14)13-7-6-11(15)9-4-2-3-5-10(9)12/h2-5H,6-7,12H2,1H3,(H,13,14) |
| InChI Key | YDSXWKCTDWHLBK-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C11H14N2O2 |
| Molecular Weight | 206.24 g/mol |
| Exact Mass | 206.105527694 g/mol |
| Topological Polar Surface Area (TPSA) | 72.20 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 0.98 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| 656250-11-2 |
| N-Acetylkynuramine |
| SCHEMBL20556420 |
| DTXSID10617921 |
![2D Structure of N-[3-(2-Aminophenyl)-3-oxopropyl]acetamide](https://plantaedb.com/storage/docs/compounds/2023/11/n-3-2-aminophenyl-3-oxopropylacetamide.jpg "2D Structure of N-[3-(2-Aminophenyl)-3-oxopropyl]acetamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9600 | 96.00% |
| Caco-2 | + | 0.8499 | 84.99% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7021 | 70.21% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9409 | 94.09% |
| OATP1B3 inhibitior | + | 0.9475 | 94.75% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.9277 | 92.77% |
| P-glycoprotein inhibitior | - | 0.9883 | 98.83% |
| P-glycoprotein substrate | - | 0.5334 | 53.34% |
| CYP3A4 substrate | - | 0.6674 | 66.74% |
| CYP2C9 substrate | - | 0.7929 | 79.29% |
| CYP2D6 substrate | - | 0.7959 | 79.59% |
| CYP3A4 inhibition | - | 0.7973 | 79.73% |
| CYP2C9 inhibition | - | 0.8392 | 83.92% |
| CYP2C19 inhibition | - | 0.6849 | 68.49% |
| CYP2D6 inhibition | - | 0.9282 | 92.82% |
| CYP1A2 inhibition | + | 0.5052 | 50.52% |
| CYP2C8 inhibition | - | 0.8912 | 89.12% |
| CYP inhibitory promiscuity | - | 0.7021 | 70.21% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7200 | 72.00% |
| Carcinogenicity (trinary) | Non-required | 0.7076 | 70.76% |
| Eye corrosion | - | 0.9721 | 97.21% |
| Eye irritation | - | 0.8966 | 89.66% |
| Skin irritation | - | 0.8051 | 80.51% |
| Skin corrosion | - | 0.9401 | 94.01% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7335 | 73.35% |
| Micronuclear | + | 0.6400 | 64.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8725 | 87.25% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.6456 | 64.56% |
| Acute Oral Toxicity (c) | III | 0.7103 | 71.03% |
| Estrogen receptor binding | - | 0.8672 | 86.72% |
| Androgen receptor binding | - | 0.7367 | 73.67% |
| Thyroid receptor binding | - | 0.6685 | 66.85% |
| Glucocorticoid receptor binding | - | 0.7481 | 74.81% |
| Aromatase binding | - | 0.7044 | 70.44% |
| PPAR gamma | - | 0.7709 | 77.09% |
| Honey bee toxicity | - | 0.9501 | 95.01% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.8400 | 84.00% |
| Fish aquatic toxicity | - | 0.7526 | 75.26% |
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 | 96.30% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.88% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.48% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.47% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 90.46% | 83.82% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.33% | 94.73% |
| CHEMBL3959 | P16083 | Quinone reductase 2 | 86.84% | 89.49% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.09% | 95.50% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.64% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.88% | 95.56% |
| CHEMBL2321614 | Q9NPC2 | Potassium channel subfamily K member 9 | 82.23% | 80.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 21777754 |
| LOTUS | LTS0038290 |
| wikiData | Q75064497 |