2-Amino-4-(2-amino-ethoxy)-butyric acid
| Internal ID | ad4a45b2-254d-47c6-b300-0d61bb0621ef |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acids > L-alpha-amino acids |
| IUPAC Name | (2S)-2-amino-4-(2-aminoethoxy)butanoic acid |
| SMILES (Canonical) | C(COCCN)C(C(=O)O)N |
| SMILES (Isomeric) | C(COCCN)[C@@H](C(=O)O)N |
| InChI | InChI=1S/C6H14N2O3/c7-2-4-11-3-1-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1 |
| InChI Key | FDDYPVBIHWFLOI-YFKPBYRVSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C6H14N2O3 |
| Molecular Weight | 162.19 g/mol |
| Exact Mass | 162.10044231 g/mol |
| Topological Polar Surface Area (TPSA) | 98.60 Ų |
| XlogP | -4.80 |
| Atomic LogP (AlogP) | -1.24 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| L-2-amino-4-(2-aminoethoxy)-butanoic acid |
| (2S)-2-amino-4-(2-aminoethoxy)butanoic acid |
| O-(2-aminoethyl)-L-homoserine |
| CHEBI:207934 |
| DB02971 |
| PD059713 |
| NS00069101 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8474 | 84.74% |
| Caco-2 | - | 0.8186 | 81.86% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.5792 | 57.92% |
| OATP2B1 inhibitior | - | 0.8424 | 84.24% |
| OATP1B1 inhibitior | + | 0.9640 | 96.40% |
| OATP1B3 inhibitior | + | 0.9391 | 93.91% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.9337 | 93.37% |
| P-glycoprotein inhibitior | - | 0.9846 | 98.46% |
| P-glycoprotein substrate | - | 0.9606 | 96.06% |
| CYP3A4 substrate | - | 0.6906 | 69.06% |
| CYP2C9 substrate | - | 0.5957 | 59.57% |
| CYP2D6 substrate | - | 0.7716 | 77.16% |
| CYP3A4 inhibition | - | 0.9567 | 95.67% |
| CYP2C9 inhibition | - | 0.9473 | 94.73% |
| CYP2C19 inhibition | - | 0.9364 | 93.64% |
| CYP2D6 inhibition | - | 0.9558 | 95.58% |
| CYP1A2 inhibition | + | 0.5132 | 51.32% |
| CYP2C8 inhibition | - | 0.9742 | 97.42% |
| CYP inhibitory promiscuity | - | 0.9923 | 99.23% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.6407 | 64.07% |
| Eye corrosion | - | 0.6800 | 68.00% |
| Eye irritation | - | 0.6277 | 62.77% |
| Skin irritation | - | 0.7932 | 79.32% |
| Skin corrosion | - | 0.8842 | 88.42% |
| Ames mutagenesis | - | 0.6754 | 67.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7484 | 74.84% |
| Micronuclear | - | 0.6000 | 60.00% |
| Hepatotoxicity | - | 0.6500 | 65.00% |
| skin sensitisation | - | 0.8981 | 89.81% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | - | 0.6960 | 69.60% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.6422 | 64.22% |
| Acute Oral Toxicity (c) | IV | 0.4869 | 48.69% |
| Estrogen receptor binding | - | 0.8780 | 87.80% |
| Androgen receptor binding | - | 0.8726 | 87.26% |
| Thyroid receptor binding | - | 0.8700 | 87.00% |
| Glucocorticoid receptor binding | - | 0.5775 | 57.75% |
| Aromatase binding | - | 0.9132 | 91.32% |
| PPAR gamma | - | 0.8093 | 80.93% |
| Honey bee toxicity | - | 0.9515 | 95.15% |
| Biodegradation | + | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.7800 | 78.00% |
| Fish aquatic toxicity | - | 0.9333 | 93.33% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.21% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.47% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.69% | 99.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.43% | 96.95% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 88.00% | 92.29% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.78% | 91.11% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 86.07% | 90.20% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.68% | 90.17% |
| CHEMBL236 | P41143 | Delta opioid receptor | 83.88% | 99.35% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 446250 |
| LOTUS | LTS0117324 |
| wikiData | Q76115432 |