(2S)-4-amino-2-ammonio-4-oxobutanoate
| Internal ID | 4c182632-fb95-4a4b-861e-8d5fca228519 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Asparagine and derivatives |
| IUPAC Name | (2S)-4-amino-2-azaniumyl-4-oxobutanoate |
| SMILES (Canonical) | C(C(C(=O)[O-])[NH3+])C(=O)N |
| SMILES (Isomeric) | C([C@@H](C(=O)[O-])[NH3+])C(=O)N |
| InChI | InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1 |
| InChI Key | DCXYFEDJOCDNAF-REOHCLBHSA-N |
| Popularity | 226 references in papers |
| Molecular Formula | C4H8N2O3 |
| Molecular Weight | 132.12 g/mol |
| Exact Mass | 132.05349212 g/mol |
| Topological Polar Surface Area (TPSA) | 111.00 Ų |
| XlogP | -2.80 |
| Atomic LogP (AlogP) | -3.78 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| (2S)-4-amino-2-azaniumyl-4-oxobutanoate |
| (2S)-2-azaniumyl-4-azanyl-4-oxidanylidene-butanoate |
| L-asparagine zwitterion |
| CHEBI:58048 |
| (2S)-2-ammonio-3-carbamoylpropanoate |
| (2S)-2-azaniumyl-3-carbamoylpropanoate |
| A820795 |
| A836895 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7055 | 70.55% |
| Caco-2 | - | 0.9636 | 96.36% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.5819 | 58.19% |
| OATP2B1 inhibitior | - | 0.8597 | 85.97% |
| OATP1B1 inhibitior | + | 0.9694 | 96.94% |
| OATP1B3 inhibitior | + | 0.9477 | 94.77% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9552 | 95.52% |
| P-glycoprotein inhibitior | - | 0.9875 | 98.75% |
| P-glycoprotein substrate | - | 0.9480 | 94.80% |
| CYP3A4 substrate | - | 0.7225 | 72.25% |
| CYP2C9 substrate | - | 0.8052 | 80.52% |
| CYP2D6 substrate | - | 0.8340 | 83.40% |
| CYP3A4 inhibition | - | 0.9552 | 95.52% |
| CYP2C9 inhibition | - | 0.9510 | 95.10% |
| CYP2C19 inhibition | - | 0.9454 | 94.54% |
| CYP2D6 inhibition | - | 0.9585 | 95.85% |
| CYP1A2 inhibition | - | 0.9228 | 92.28% |
| CYP2C8 inhibition | - | 0.9907 | 99.07% |
| CYP inhibitory promiscuity | - | 0.9704 | 97.04% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7300 | 73.00% |
| Carcinogenicity (trinary) | Non-required | 0.6965 | 69.65% |
| Eye corrosion | - | 0.9521 | 95.21% |
| Eye irritation | + | 0.6556 | 65.56% |
| Skin irritation | - | 0.7977 | 79.77% |
| Skin corrosion | - | 0.9664 | 96.64% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8698 | 86.98% |
| Micronuclear | + | 0.6200 | 62.00% |
| Hepatotoxicity | + | 0.6375 | 63.75% |
| skin sensitisation | - | 0.9518 | 95.18% |
| Respiratory toxicity | - | 0.6778 | 67.78% |
| Reproductive toxicity | - | 0.7111 | 71.11% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.5547 | 55.47% |
| Acute Oral Toxicity (c) | III | 0.5500 | 55.00% |
| Estrogen receptor binding | - | 0.9512 | 95.12% |
| Androgen receptor binding | - | 0.8516 | 85.16% |
| Thyroid receptor binding | - | 0.9148 | 91.48% |
| Glucocorticoid receptor binding | - | 0.8129 | 81.29% |
| Aromatase binding | - | 0.9093 | 90.93% |
| PPAR gamma | - | 0.6788 | 67.88% |
| Honey bee toxicity | - | 0.8915 | 89.15% |
| Biodegradation | + | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.8700 | 87.00% |
| Fish aquatic toxicity | - | 0.9335 | 93.35% |
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 | 98.54% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.64% | 96.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.78% | 96.95% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 80.84% | 100.00% |
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compound!
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