(Trimethylazaniumyl)acetate--aspartic acid (1/1)
| Internal ID | 9c78468a-1c34-4913-a309-74c55ce852fa |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Aspartic acid and derivatives |
| IUPAC Name | (2S)-2-aminobutanedioic acid;2-(trimethylazaniumyl)acetate |
| SMILES (Canonical) | C[N+](C)(C)CC(=O)[O-].C(C(C(=O)O)N)C(=O)O |
| SMILES (Isomeric) | C[N+](C)(C)CC(=O)[O-].C([C@@H](C(=O)O)N)C(=O)O |
| InChI | InChI=1S/C5H11NO2.C4H7NO4/c1-6(2,3)4-5(7)8;5-2(4(8)9)1-3(6)7/h4H2,1-3H3;2H,1,5H2,(H,6,7)(H,8,9)/t;2-/m.0/s1 |
| InChI Key | GROIBJFMWIHJHX-WNQIDUERSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C9H18N2O6 |
| Molecular Weight | 250.25 g/mol |
| Exact Mass | 250.11648630 g/mol |
| Topological Polar Surface Area (TPSA) | 141.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | -2.68 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| DTXSID90967395 |
| GROIBJFMWIHJHX-WNQIDUERSA-N |
| (Trimethylazaniumyl)acetate--aspartic acid (1/1) |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9826 | 98.26% |
| Caco-2 | - | 0.7649 | 76.49% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Lysosomes | 0.6942 | 69.42% |
| OATP2B1 inhibitior | - | 0.8570 | 85.70% |
| OATP1B1 inhibitior | + | 0.9404 | 94.04% |
| OATP1B3 inhibitior | + | 0.9394 | 93.94% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9746 | 97.46% |
| P-glycoprotein inhibitior | - | 0.9795 | 97.95% |
| P-glycoprotein substrate | - | 0.9489 | 94.89% |
| CYP3A4 substrate | - | 0.6862 | 68.62% |
| CYP2C9 substrate | - | 0.6044 | 60.44% |
| CYP2D6 substrate | - | 0.8301 | 83.01% |
| CYP3A4 inhibition | - | 0.9211 | 92.11% |
| CYP2C9 inhibition | - | 0.9251 | 92.51% |
| CYP2C19 inhibition | - | 0.9070 | 90.70% |
| CYP2D6 inhibition | - | 0.9335 | 93.35% |
| CYP1A2 inhibition | - | 0.9188 | 91.88% |
| CYP2C8 inhibition | - | 0.9509 | 95.09% |
| CYP inhibitory promiscuity | - | 1.0000 | 100.00% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.6513 | 65.13% |
| Eye corrosion | - | 0.9417 | 94.17% |
| Eye irritation | + | 0.8104 | 81.04% |
| Skin irritation | - | 0.7881 | 78.81% |
| Skin corrosion | - | 0.9253 | 92.53% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8128 | 81.28% |
| Micronuclear | + | 0.5900 | 59.00% |
| Hepatotoxicity | - | 0.7875 | 78.75% |
| skin sensitisation | - | 0.8914 | 89.14% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | - | 0.5333 | 53.33% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.7353 | 73.53% |
| Acute Oral Toxicity (c) | III | 0.6089 | 60.89% |
| Estrogen receptor binding | - | 0.9623 | 96.23% |
| Androgen receptor binding | - | 0.7612 | 76.12% |
| Thyroid receptor binding | - | 0.9209 | 92.09% |
| Glucocorticoid receptor binding | - | 0.7712 | 77.12% |
| Aromatase binding | - | 0.9043 | 90.43% |
| PPAR gamma | - | 0.8963 | 89.63% |
| Honey bee toxicity | - | 0.9752 | 97.52% |
| Biodegradation | + | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.8100 | 81.00% |
| Fish aquatic toxicity | - | 0.8255 | 82.55% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.39% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.95% | 94.45% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.19% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.95% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.95% | 99.17% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 87.38% | 92.29% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.94% | 96.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.89% | 95.56% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 80.65% | 100.00% |
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