(2R)-5-amino-2-azaniumyl-5-oxopentanoate
| Internal ID | a5945293-55a2-4147-baf6-dbcc82533879 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acids > D-alpha-amino acids |
| IUPAC Name | (2R)-5-amino-2-azaniumyl-5-oxopentanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m1/s1 |
| InChI Key | ZDXPYRJPNDTMRX-GSVOUGTGSA-N |
| Popularity | 10 references in papers |
| Molecular Formula | C5H10N2O3 |
| Molecular Weight | 146.14 g/mol |
| Exact Mass | 146.06914219 g/mol |
| Topological Polar Surface Area (TPSA) | 111.00 Ų |
| XlogP | -2.50 |
| Atomic LogP (AlogP) | -3.39 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| D-glutamine zwitterion |
| CHEBI:58000 |
| (2R)-5-amino-2-azaniumyl-5-oxopentanoate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8292 | 82.92% |
| Caco-2 | - | 0.9372 | 93.72% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6468 | 64.68% |
| OATP2B1 inhibitior | - | 0.8484 | 84.84% |
| OATP1B1 inhibitior | + | 0.9695 | 96.95% |
| OATP1B3 inhibitior | + | 0.9536 | 95.36% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9603 | 96.03% |
| P-glycoprotein inhibitior | - | 0.9917 | 99.17% |
| P-glycoprotein substrate | - | 0.9268 | 92.68% |
| CYP3A4 substrate | - | 0.6987 | 69.87% |
| CYP2C9 substrate | - | 0.8052 | 80.52% |
| CYP2D6 substrate | - | 0.8340 | 83.40% |
| CYP3A4 inhibition | - | 0.9342 | 93.42% |
| CYP2C9 inhibition | - | 0.9623 | 96.23% |
| CYP2C19 inhibition | - | 0.9582 | 95.82% |
| CYP2D6 inhibition | - | 0.9536 | 95.36% |
| CYP1A2 inhibition | - | 0.9207 | 92.07% |
| CYP2C8 inhibition | - | 0.9926 | 99.26% |
| CYP inhibitory promiscuity | - | 0.9819 | 98.19% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7500 | 75.00% |
| Carcinogenicity (trinary) | Non-required | 0.6519 | 65.19% |
| Eye corrosion | - | 0.9621 | 96.21% |
| Eye irritation | - | 0.8291 | 82.91% |
| Skin irritation | - | 0.8458 | 84.58% |
| Skin corrosion | - | 0.8693 | 86.93% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8598 | 85.98% |
| Micronuclear | - | 0.5300 | 53.00% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | - | 0.9709 | 97.09% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | - | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.7046 | 70.46% |
| Acute Oral Toxicity (c) | III | 0.4873 | 48.73% |
| Estrogen receptor binding | - | 0.9667 | 96.67% |
| Androgen receptor binding | - | 0.8794 | 87.94% |
| Thyroid receptor binding | - | 0.9095 | 90.95% |
| Glucocorticoid receptor binding | - | 0.8360 | 83.60% |
| Aromatase binding | - | 0.9095 | 90.95% |
| PPAR gamma | - | 0.7963 | 79.63% |
| Honey bee toxicity | - | 0.8794 | 87.94% |
| Biodegradation | + | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | - | 0.8600 | 86.00% |
| Fish aquatic toxicity | - | 0.9403 | 94.03% |
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 | 98.36% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.74% | 96.09% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 83.90% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.14% | 99.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.95% | 96.95% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 80.25% | 83.10% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 6992096 |
| NPASS | NPC190184 |
| ChEMBL | CHEMBL1232207 |