N-(2-hydroxyethyl)-2-[(2-hydroxyethyl)amino]acetamide
| Internal ID | 59931ed9-71b5-41f1-8905-d69561589cb2 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acid amides |
| IUPAC Name | N-(2-hydroxyethyl)-2-(2-hydroxyethylamino)acetamide |
| SMILES (Canonical) | C(CO)NCC(=O)NCCO |
| SMILES (Isomeric) | C(CO)NCC(=O)NCCO |
| InChI | InChI=1S/C6H14N2O3/c9-3-1-7-5-6(11)8-2-4-10/h7,9-10H,1-5H2,(H,8,11) |
| InChI Key | IXMVWXRQTPARRA-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C6H14N2O3 |
| Molecular Weight | 162.19 g/mol |
| Exact Mass | 162.10044231 g/mol |
| Topological Polar Surface Area (TPSA) | 81.60 Ų |
| XlogP | -2.20 |
| Atomic LogP (AlogP) | -2.32 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| HEHEAA |
| SCHEMBL3108825 |
| EN300-23313027 |
| N-(2-hydroxyethyl)-2-(2-hydroxyethylamino)acetamide |
| N-(2-hydroxyethyl)-2-[(2-hydroxyethyl)amino]acetamide |
| 144236-39-5 |
| XN7 |
![2D Structure of N-(2-hydroxyethyl)-2-[(2-hydroxyethyl)amino]acetamide](https://plantaedb.com/storage/docs/compounds/2023/11/nn2-bis2-hydroxyethylglycinamide.jpg "2D Structure of N-(2-hydroxyethyl)-2-[(2-hydroxyethyl)amino]acetamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7855 | 78.55% |
| Caco-2 | + | 0.5216 | 52.16% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.6722 | 67.22% |
| OATP2B1 inhibitior | - | 0.8530 | 85.30% |
| OATP1B1 inhibitior | + | 0.9441 | 94.41% |
| OATP1B3 inhibitior | + | 0.9492 | 94.92% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9629 | 96.29% |
| P-glycoprotein inhibitior | - | 0.9830 | 98.30% |
| P-glycoprotein substrate | - | 0.8671 | 86.71% |
| CYP3A4 substrate | - | 0.7369 | 73.69% |
| CYP2C9 substrate | - | 0.6079 | 60.79% |
| CYP2D6 substrate | - | 0.7256 | 72.56% |
| CYP3A4 inhibition | - | 0.9525 | 95.25% |
| CYP2C9 inhibition | - | 0.9316 | 93.16% |
| CYP2C19 inhibition | - | 0.9148 | 91.48% |
| CYP2D6 inhibition | - | 0.9554 | 95.54% |
| CYP1A2 inhibition | - | 0.8983 | 89.83% |
| CYP2C8 inhibition | - | 0.9863 | 98.63% |
| CYP inhibitory promiscuity | - | 0.9858 | 98.58% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8000 | 80.00% |
| Carcinogenicity (trinary) | Non-required | 0.7274 | 72.74% |
| Eye corrosion | - | 0.7726 | 77.26% |
| Eye irritation | + | 0.8827 | 88.27% |
| Skin irritation | - | 0.7481 | 74.81% |
| Skin corrosion | - | 0.9347 | 93.47% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7799 | 77.99% |
| Micronuclear | - | 0.6500 | 65.00% |
| Hepatotoxicity | - | 0.5090 | 50.90% |
| skin sensitisation | - | 0.9336 | 93.36% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.5867 | 58.67% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.6145 | 61.45% |
| Acute Oral Toxicity (c) | III | 0.7347 | 73.47% |
| Estrogen receptor binding | - | 0.9233 | 92.33% |
| Androgen receptor binding | - | 0.8746 | 87.46% |
| Thyroid receptor binding | - | 0.9006 | 90.06% |
| Glucocorticoid receptor binding | - | 0.9034 | 90.34% |
| Aromatase binding | - | 0.7851 | 78.51% |
| PPAR gamma | - | 0.8516 | 85.16% |
| Honey bee toxicity | - | 0.9747 | 97.47% |
| Biodegradation | + | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.8800 | 88.00% |
| Fish aquatic toxicity | - | 0.9685 | 96.85% |
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 | 88.95% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.69% | 96.09% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 85.03% | 96.67% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 83.73% | 89.33% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 81.72% | 83.82% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.60% | 99.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 80.58% | 97.29% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 53940579 |
| LOTUS | LTS0190209 |
| wikiData | Q105122265 |