n-Salicyloyl-2-aminopropan-1,3-diol
| Internal ID | a93ea3d7-6100-4e97-b8b3-14c2a3809954 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Salicylic acid and derivatives > Salicylamides |
| IUPAC Name | N-(1,3-dihydroxypropan-2-yl)-2-hydroxybenzamide |
| SMILES (Canonical) | C1=CC=C(C(=C1)C(=O)NC(CO)CO)O |
| SMILES (Isomeric) | C1=CC=C(C(=C1)C(=O)NC(CO)CO)O |
| InChI | InChI=1S/C10H13NO4/c12-5-7(6-13)11-10(15)8-3-1-2-4-9(8)14/h1-4,7,12-14H,5-6H2,(H,11,15) |
| InChI Key | DQQQQCYBNYTEEO-UHFFFAOYSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C10H13NO4 |
| Molecular Weight | 211.21 g/mol |
| Exact Mass | 211.08445790 g/mol |
| Topological Polar Surface Area (TPSA) | 89.80 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | -0.52 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| CHEMBL4060754 |
| AKOS014647723 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9740 | 97.40% |
| Caco-2 | + | 0.5687 | 56.87% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6719 | 67.19% |
| OATP2B1 inhibitior | - | 0.8651 | 86.51% |
| OATP1B1 inhibitior | + | 0.9563 | 95.63% |
| OATP1B3 inhibitior | + | 0.9471 | 94.71% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9668 | 96.68% |
| P-glycoprotein inhibitior | - | 0.9892 | 98.92% |
| P-glycoprotein substrate | - | 0.8804 | 88.04% |
| CYP3A4 substrate | - | 0.6713 | 67.13% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8586 | 85.86% |
| CYP3A4 inhibition | - | 0.8992 | 89.92% |
| CYP2C9 inhibition | - | 0.9158 | 91.58% |
| CYP2C19 inhibition | - | 0.9161 | 91.61% |
| CYP2D6 inhibition | - | 0.8857 | 88.57% |
| CYP1A2 inhibition | - | 0.6594 | 65.94% |
| CYP2C8 inhibition | - | 0.9749 | 97.49% |
| CYP inhibitory promiscuity | - | 0.9379 | 93.79% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8010 | 80.10% |
| Carcinogenicity (trinary) | Non-required | 0.7899 | 78.99% |
| Eye corrosion | - | 0.9923 | 99.23% |
| Eye irritation | + | 0.7791 | 77.91% |
| Skin irritation | - | 0.7690 | 76.90% |
| Skin corrosion | - | 0.9732 | 97.32% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8717 | 87.17% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | - | 0.7018 | 70.18% |
| skin sensitisation | - | 0.7465 | 74.65% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.5791 | 57.91% |
| Acute Oral Toxicity (c) | III | 0.8271 | 82.71% |
| Estrogen receptor binding | - | 0.8203 | 82.03% |
| Androgen receptor binding | - | 0.6917 | 69.17% |
| Thyroid receptor binding | - | 0.5787 | 57.87% |
| Glucocorticoid receptor binding | - | 0.7254 | 72.54% |
| Aromatase binding | - | 0.7736 | 77.36% |
| PPAR gamma | + | 0.6807 | 68.07% |
| Honey bee toxicity | - | 0.9329 | 93.29% |
| Biodegradation | + | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.8300 | 83.00% |
| Fish aquatic toxicity | - | 0.7742 | 77.42% |
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 | 93.08% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.86% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.04% | 95.56% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 87.06% | 90.20% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 86.24% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.76% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.37% | 94.73% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.14% | 93.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.58% | 95.50% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.31% | 98.75% |
| CHEMBL2321614 | Q9NPC2 | Potassium channel subfamily K member 9 | 81.21% | 80.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10242244 |
| LOTUS | LTS0202184 |
| wikiData | Q75065445 |