o-Acetylbenzeneamidinocarboxylic acid
| Internal ID | 05d1e179-1c58-4d4e-9c4d-8373d66c801e |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | 2-(2-acetylphenyl)imino-2-aminoacetic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H10N2O3/c1-6(13)7-4-2-3-5-8(7)12-9(11)10(14)15/h2-5H,1H3,(H2,11,12)(H,14,15) |
| InChI Key | HFLBXTVTCFCWID-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C10H10N2O3 |
| Molecular Weight | 206.20 g/mol |
| Exact Mass | 206.06914219 g/mol |
| Topological Polar Surface Area (TPSA) | 92.80 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | 0.96 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9354 | 93.54% |
| Caco-2 | + | 0.6065 | 60.65% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.8118 | 81.18% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9602 | 96.02% |
| OATP1B3 inhibitior | + | 0.9554 | 95.54% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8142 | 81.42% |
| P-glycoprotein inhibitior | - | 0.9893 | 98.93% |
| P-glycoprotein substrate | - | 0.9351 | 93.51% |
| CYP3A4 substrate | - | 0.7350 | 73.50% |
| CYP2C9 substrate | + | 0.6060 | 60.60% |
| CYP2D6 substrate | - | 0.8783 | 87.83% |
| CYP3A4 inhibition | - | 0.9379 | 93.79% |
| CYP2C9 inhibition | - | 0.9186 | 91.86% |
| CYP2C19 inhibition | - | 0.8803 | 88.03% |
| CYP2D6 inhibition | - | 0.9394 | 93.94% |
| CYP1A2 inhibition | - | 0.8800 | 88.00% |
| CYP2C8 inhibition | - | 0.9089 | 90.89% |
| CYP inhibitory promiscuity | - | 0.9805 | 98.05% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5604 | 56.04% |
| Carcinogenicity (trinary) | Non-required | 0.7027 | 70.27% |
| Eye corrosion | - | 0.9887 | 98.87% |
| Eye irritation | - | 0.5244 | 52.44% |
| Skin irritation | - | 0.7935 | 79.35% |
| Skin corrosion | - | 0.9607 | 96.07% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8264 | 82.64% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.7625 | 76.25% |
| skin sensitisation | - | 0.8074 | 80.74% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.5603 | 56.03% |
| Acute Oral Toxicity (c) | III | 0.5769 | 57.69% |
| Estrogen receptor binding | - | 0.8882 | 88.82% |
| Androgen receptor binding | - | 0.7572 | 75.72% |
| Thyroid receptor binding | - | 0.6648 | 66.48% |
| Glucocorticoid receptor binding | + | 0.7108 | 71.08% |
| Aromatase binding | + | 0.6063 | 60.63% |
| PPAR gamma | - | 0.5723 | 57.23% |
| Honey bee toxicity | - | 0.9619 | 96.19% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 0.7534 | 75.34% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.76% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.33% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 90.08% | 95.50% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.14% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.61% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.62% | 98.95% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 83.75% | 87.67% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.81% | 94.73% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.32% | 98.75% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.20% | 93.00% |
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 | 13145696 |
| LOTUS | LTS0273322 |
| wikiData | Q105027378 |