n-Salicyloyl-2-aminopropan-1-ol
| Internal ID | d9bf2e3a-c2a3-429d-a08a-0f8265f8b189 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Salicylic acid and derivatives > Salicylamides |
| IUPAC Name | 2-hydroxy-N-(1-hydroxypropan-2-yl)benzamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H13NO3/c1-7(6-12)11-10(14)8-4-2-3-5-9(8)13/h2-5,7,12-13H,6H2,1H3,(H,11,14) |
| InChI Key | ATSKSNBYTZUJRU-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C10H13NO3 |
| Molecular Weight | 195.21 g/mol |
| Exact Mass | 195.08954328 g/mol |
| Topological Polar Surface Area (TPSA) | 69.60 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 0.50 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| 2-hydroxy-N-(1-hydroxypropan-2-yl)benzamide |
| SCHEMBL8980562 |
| EN300-8519402 |
| Z353249742 |
| 163618-91-5 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9921 | 99.21% |
| Caco-2 | + | 0.6527 | 65.27% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8140 | 81.40% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9460 | 94.60% |
| OATP1B3 inhibitior | + | 0.9526 | 95.26% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9529 | 95.29% |
| P-glycoprotein inhibitior | - | 0.9901 | 99.01% |
| P-glycoprotein substrate | - | 0.8194 | 81.94% |
| CYP3A4 substrate | - | 0.6489 | 64.89% |
| CYP2C9 substrate | - | 0.8129 | 81.29% |
| CYP2D6 substrate | - | 0.8674 | 86.74% |
| CYP3A4 inhibition | - | 0.9347 | 93.47% |
| CYP2C9 inhibition | - | 0.8410 | 84.10% |
| CYP2C19 inhibition | - | 0.8204 | 82.04% |
| CYP2D6 inhibition | - | 0.7764 | 77.64% |
| CYP1A2 inhibition | - | 0.5132 | 51.32% |
| CYP2C8 inhibition | - | 0.9839 | 98.39% |
| CYP inhibitory promiscuity | - | 0.9097 | 90.97% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.7710 | 77.10% |
| Carcinogenicity (trinary) | Non-required | 0.7799 | 77.99% |
| Eye corrosion | - | 0.9924 | 99.24% |
| Eye irritation | - | 0.6852 | 68.52% |
| Skin irritation | - | 0.7984 | 79.84% |
| Skin corrosion | - | 0.9615 | 96.15% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.9172 | 91.72% |
| Micronuclear | + | 0.6700 | 67.00% |
| Hepatotoxicity | - | 0.6643 | 66.43% |
| skin sensitisation | - | 0.7300 | 73.00% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.5840 | 58.40% |
| Acute Oral Toxicity (c) | III | 0.7563 | 75.63% |
| Estrogen receptor binding | - | 0.8406 | 84.06% |
| Androgen receptor binding | - | 0.7146 | 71.46% |
| Thyroid receptor binding | - | 0.6826 | 68.26% |
| Glucocorticoid receptor binding | - | 0.8043 | 80.43% |
| Aromatase binding | - | 0.8531 | 85.31% |
| PPAR gamma | - | 0.6619 | 66.19% |
| Honey bee toxicity | - | 0.9678 | 96.78% |
| Biodegradation | + | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.8500 | 85.00% |
| Fish aquatic toxicity | - | 0.6373 | 63.73% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.95% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.53% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.16% | 91.11% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 90.05% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.86% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.68% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.69% | 93.56% |
| CHEMBL2321614 | Q9NPC2 | Potassium channel subfamily K member 9 | 83.45% | 80.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.61% | 98.75% |
| CHEMBL3308 | P55212 | Caspase-6 | 81.67% | 97.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.87% | 90.17% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 80.80% | 83.82% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10012884 |
| LOTUS | LTS0065884 |
| wikiData | Q75069363 |