1-(2-Hydroxybenzoyl)aziridine-2-carboxylic acid
| Internal ID | 416c68b0-6bf3-4a3b-af31-4d18a3672b25 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Salicylic acid and derivatives > Salicylamides |
| IUPAC Name | 1-(2-hydroxybenzoyl)aziridine-2-carboxylic acid |
| SMILES (Canonical) | C1C(N1C(=O)C2=CC=CC=C2O)C(=O)O |
| SMILES (Isomeric) | C1C(N1C(=O)C2=CC=CC=C2O)C(=O)O |
| InChI | InChI=1S/C10H9NO4/c12-8-4-2-1-3-6(8)9(13)11-5-7(11)10(14)15/h1-4,7,12H,5H2,(H,14,15) |
| InChI Key | XQHKESDUAKEILY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H9NO4 |
| Molecular Weight | 207.18 g/mol |
| Exact Mass | 207.05315777 g/mol |
| Topological Polar Surface Area (TPSA) | 77.60 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 0.30 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5756 | 57.56% |
| Caco-2 | + | 0.4918 | 49.18% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7713 | 77.13% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9726 | 97.26% |
| OATP1B3 inhibitior | + | 0.9415 | 94.15% |
| MATE1 inhibitior | - | 0.6400 | 64.00% |
| OCT2 inhibitior | - | 0.9067 | 90.67% |
| BSEP inhibitior | - | 0.9087 | 90.87% |
| P-glycoprotein inhibitior | - | 0.9945 | 99.45% |
| P-glycoprotein substrate | - | 0.9509 | 95.09% |
| CYP3A4 substrate | - | 0.6382 | 63.82% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8930 | 89.30% |
| CYP3A4 inhibition | - | 0.9762 | 97.62% |
| CYP2C9 inhibition | - | 0.9541 | 95.41% |
| CYP2C19 inhibition | - | 0.8721 | 87.21% |
| CYP2D6 inhibition | - | 0.8857 | 88.57% |
| CYP1A2 inhibition | - | 0.8764 | 87.64% |
| CYP2C8 inhibition | - | 0.9322 | 93.22% |
| CYP inhibitory promiscuity | - | 0.9837 | 98.37% |
| UGT catelyzed | + | 0.5362 | 53.62% |
| Carcinogenicity (binary) | - | 0.8426 | 84.26% |
| Carcinogenicity (trinary) | Non-required | 0.6384 | 63.84% |
| Eye corrosion | - | 0.9851 | 98.51% |
| Eye irritation | + | 0.9183 | 91.83% |
| Skin irritation | - | 0.7134 | 71.34% |
| Skin corrosion | - | 0.9448 | 94.48% |
| Ames mutagenesis | - | 0.8900 | 89.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.9424 | 94.24% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.7875 | 78.75% |
| skin sensitisation | - | 0.8655 | 86.55% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.6918 | 69.18% |
| Acute Oral Toxicity (c) | III | 0.6025 | 60.25% |
| Estrogen receptor binding | - | 0.8832 | 88.32% |
| Androgen receptor binding | - | 0.6182 | 61.82% |
| Thyroid receptor binding | - | 0.7981 | 79.81% |
| Glucocorticoid receptor binding | - | 0.6391 | 63.91% |
| Aromatase binding | - | 0.8577 | 85.77% |
| PPAR gamma | + | 0.6453 | 64.53% |
| Honey bee toxicity | - | 0.9711 | 97.11% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.8100 | 81.00% |
| Fish aquatic toxicity | + | 0.6438 | 64.38% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.67% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.16% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.91% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.48% | 96.09% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.76% | 94.62% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.92% | 93.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.77% | 99.23% |
| CHEMBL3891 | P07384 | Calpain 1 | 80.48% | 93.04% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 80.27% | 91.76% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.10% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10375720 |
| LOTUS | LTS0049259 |
| wikiData | Q104201243 |