2-Amino-2-benzamidoacetic acid
| Internal ID | f983a2b1-5829-4934-b905-dcfd8e72484e |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids |
| IUPAC Name | 2-amino-2-benzamidoacetic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H10N2O3/c10-7(9(13)14)11-8(12)6-4-2-1-3-5-6/h1-5,7H,10H2,(H,11,12)(H,13,14) |
| InChI Key | JRARHYJPRBTPIT-UHFFFAOYSA-N |
| Popularity | 56 references in papers |
| Molecular Formula | C9H10N2O3 |
| Molecular Weight | 194.19 g/mol |
| Exact Mass | 194.06914219 g/mol |
| Topological Polar Surface Area (TPSA) | 92.40 Ų |
| XlogP | -2.30 |
| Atomic LogP (AlogP) | -0.21 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9462 | 94.62% |
| Caco-2 | + | 0.5215 | 52.15% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.6475 | 64.75% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9637 | 96.37% |
| OATP1B3 inhibitior | + | 0.9558 | 95.58% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9462 | 94.62% |
| P-glycoprotein inhibitior | - | 0.9857 | 98.57% |
| P-glycoprotein substrate | - | 0.9371 | 93.71% |
| CYP3A4 substrate | - | 0.7463 | 74.63% |
| CYP2C9 substrate | - | 0.8062 | 80.62% |
| CYP2D6 substrate | - | 0.8702 | 87.02% |
| CYP3A4 inhibition | - | 0.9449 | 94.49% |
| CYP2C9 inhibition | - | 0.9321 | 93.21% |
| CYP2C19 inhibition | - | 0.9576 | 95.76% |
| CYP2D6 inhibition | - | 0.9584 | 95.84% |
| CYP1A2 inhibition | - | 0.9494 | 94.94% |
| CYP2C8 inhibition | - | 0.9380 | 93.80% |
| CYP inhibitory promiscuity | - | 0.9970 | 99.70% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6404 | 64.04% |
| Carcinogenicity (trinary) | Non-required | 0.7400 | 74.00% |
| Eye corrosion | - | 0.9953 | 99.53% |
| Eye irritation | - | 0.8249 | 82.49% |
| Skin irritation | - | 0.7777 | 77.77% |
| Skin corrosion | - | 0.9811 | 98.11% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.9045 | 90.45% |
| Micronuclear | + | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.9150 | 91.50% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.5622 | 56.22% |
| Acute Oral Toxicity (c) | III | 0.5806 | 58.06% |
| Estrogen receptor binding | - | 0.8001 | 80.01% |
| Androgen receptor binding | - | 0.8502 | 85.02% |
| Thyroid receptor binding | - | 0.8473 | 84.73% |
| Glucocorticoid receptor binding | - | 0.4647 | 46.47% |
| Aromatase binding | - | 0.5949 | 59.49% |
| PPAR gamma | - | 0.6652 | 66.52% |
| Honey bee toxicity | - | 0.9677 | 96.77% |
| Biodegradation | + | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | - | 0.5679 | 56.79% |
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 |
|---|---|---|---|---|
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 91.20% | 87.67% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 90.39% | 90.20% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.89% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.92% | 90.17% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 87.74% | 100.00% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 84.08% | 81.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.37% | 99.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.68% | 98.75% |
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 | 53970137 |
| LOTUS | LTS0143930 |
| wikiData | Q105133792 |