2-(2-Acetamidopropanoylamino)benzamide
| Internal ID | 6986f876-9e62-45b1-9b08-c5dd1d4410f7 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Acylaminobenzoic acid and derivatives |
| IUPAC Name | 2-(2-acetamidopropanoylamino)benzamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H15N3O3/c1-7(14-8(2)16)12(18)15-10-6-4-3-5-9(10)11(13)17/h3-7H,1-2H3,(H2,13,17)(H,14,16)(H,15,18) |
| InChI Key | TVWVXIWYFXAZHZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H15N3O3 |
| Molecular Weight | 249.27 g/mol |
| Exact Mass | 249.11134135 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 0.10 |
| Atomic LogP (AlogP) | 0.25 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8326 | 83.26% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.8087 | 80.87% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9676 | 96.76% |
| OATP1B3 inhibitior | + | 0.9526 | 95.26% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.8409 | 84.09% |
| P-glycoprotein inhibitior | - | 0.9493 | 94.93% |
| P-glycoprotein substrate | - | 0.5122 | 51.22% |
| CYP3A4 substrate | - | 0.6417 | 64.17% |
| CYP2C9 substrate | - | 0.5918 | 59.18% |
| CYP2D6 substrate | - | 0.8824 | 88.24% |
| CYP3A4 inhibition | - | 0.9381 | 93.81% |
| CYP2C9 inhibition | - | 0.8761 | 87.61% |
| CYP2C19 inhibition | - | 0.8574 | 85.74% |
| CYP2D6 inhibition | - | 0.9708 | 97.08% |
| CYP1A2 inhibition | - | 0.6722 | 67.22% |
| CYP2C8 inhibition | - | 0.8831 | 88.31% |
| CYP inhibitory promiscuity | - | 0.8455 | 84.55% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7066 | 70.66% |
| Carcinogenicity (trinary) | Non-required | 0.6791 | 67.91% |
| Eye corrosion | - | 0.9691 | 96.91% |
| Eye irritation | - | 0.9897 | 98.97% |
| Skin irritation | - | 0.8601 | 86.01% |
| Skin corrosion | - | 0.9853 | 98.53% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7032 | 70.32% |
| Micronuclear | + | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.6500 | 65.00% |
| skin sensitisation | - | 0.8408 | 84.08% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | - | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.8500 | 85.00% |
| Acute Oral Toxicity (c) | III | 0.5431 | 54.31% |
| Estrogen receptor binding | + | 0.6313 | 63.13% |
| Androgen receptor binding | + | 0.5553 | 55.53% |
| Thyroid receptor binding | - | 0.5703 | 57.03% |
| Glucocorticoid receptor binding | - | 0.5199 | 51.99% |
| Aromatase binding | + | 0.6577 | 65.77% |
| PPAR gamma | - | 0.6560 | 65.60% |
| Honey bee toxicity | - | 0.9442 | 94.42% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.7532 | 75.32% |
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 | 94.34% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.32% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.62% | 96.09% |
| CHEMBL3308 | P55212 | Caspase-6 | 91.43% | 97.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.81% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.82% | 98.75% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.48% | 95.50% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 85.91% | 87.67% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 84.24% | 100.00% |
| CHEMBL2321614 | Q9NPC2 | Potassium channel subfamily K member 9 | 83.02% | 80.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.38% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.73% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.61% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 21601979 |
| LOTUS | LTS0243343 |
| wikiData | Q105265595 |