Benzeneacetamide
| Internal ID | f67e9524-7ba9-4f8c-b434-c02e3e75561b |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Phenylacetamides |
| IUPAC Name | 2-phenylacetamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C8H9NO/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,10) |
| InChI Key | LSBDFXRDZJMBSC-UHFFFAOYSA-N |
| Popularity | 601 references in papers |
| Molecular Formula | C8H9NO |
| Molecular Weight | 135.16 g/mol |
| Exact Mass | 135.068413911 g/mol |
| Topological Polar Surface Area (TPSA) | 43.10 Ų |
| XlogP | 0.50 |
| Atomic LogP (AlogP) | 0.71 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| 103-81-1 |
| Phenylacetamide |
| Benzeneacetamide |
| alpha-Toluamide |
| alpha-Phenylacetamide |
| Phenylacetic acid amide |
| Acetamide, 2-phenyl- |
| Phenyl-beta-acetylamine |
| alpha-Toluimidic acid |
| 5R219M9TJF |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.9653 | 96.53% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | + | 0.8286 | 82.86% |
| Subcellular localzation | Lysosomes | 0.5976 | 59.76% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9693 | 96.93% |
| OATP1B3 inhibitior | + | 0.9569 | 95.69% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.8729 | 87.29% |
| P-glycoprotein inhibitior | - | 0.9942 | 99.42% |
| P-glycoprotein substrate | - | 0.9844 | 98.44% |
| CYP3A4 substrate | - | 0.8079 | 80.79% |
| CYP2C9 substrate | - | 0.6491 | 64.91% |
| CYP2D6 substrate | - | 0.7886 | 78.86% |
| CYP3A4 inhibition | - | 0.9206 | 92.06% |
| CYP2C9 inhibition | - | 0.8652 | 86.52% |
| CYP2C19 inhibition | - | 0.7096 | 70.96% |
| CYP2D6 inhibition | - | 0.8058 | 80.58% |
| CYP1A2 inhibition | - | 0.5597 | 55.97% |
| CYP2C8 inhibition | - | 0.9391 | 93.91% |
| CYP inhibitory promiscuity | - | 0.8031 | 80.31% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5500 | 55.00% |
| Carcinogenicity (trinary) | Non-required | 0.7109 | 71.09% |
| Eye corrosion | - | 0.7935 | 79.35% |
| Eye irritation | + | 0.8861 | 88.61% |
| Skin irritation | - | 0.5710 | 57.10% |
| Skin corrosion | - | 0.8084 | 80.84% |
| Ames mutagenesis | - | 0.8270 | 82.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8728 | 87.28% |
| Micronuclear | + | 0.6000 | 60.00% |
| Hepatotoxicity | + | 0.6931 | 69.31% |
| skin sensitisation | - | 0.8429 | 84.29% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | - | 0.5556 | 55.56% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.7598 | 75.98% |
| Acute Oral Toxicity (c) | III | 0.7851 | 78.51% |
| Estrogen receptor binding | - | 0.9403 | 94.03% |
| Androgen receptor binding | - | 0.8949 | 89.49% |
| Thyroid receptor binding | - | 0.8506 | 85.06% |
| Glucocorticoid receptor binding | - | 0.7112 | 71.12% |
| Aromatase binding | - | 0.8164 | 81.64% |
| PPAR gamma | - | 0.7832 | 78.32% |
| Honey bee toxicity | - | 0.9901 | 99.01% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | - | 0.9215 | 92.15% |
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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.48% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.94% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.31% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.52% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.07% | 95.50% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 83.92% | 94.62% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 83.14% | 93.81% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.65% | 91.11% |
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 | 7680 |
| LOTUS | LTS0219028 |
| wikiData | Q27101974 |