(2S,3R)-3-aminopyrrolidin-1-ium-2-carboxylate
| Internal ID | a907d86b-e0f0-4318-bbd1-48f12a95ed6f |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Proline and derivatives |
| IUPAC Name | (2S,3R)-3-aminopyrrolidin-1-ium-2-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C5H10N2O2/c6-3-1-2-7-4(3)5(8)9/h3-4,7H,1-2,6H2,(H,8,9)/t3-,4+/m1/s1 |
| InChI Key | VJLXSTXGGXYQCT-DMTCNVIQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C5H10N2O2 |
| Molecular Weight | 130.15 g/mol |
| Exact Mass | 130.074227566 g/mol |
| Topological Polar Surface Area (TPSA) | 82.80 Ų |
| XlogP | -2.40 |
| Atomic LogP (AlogP) | -3.60 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8849 | 88.49% |
| Caco-2 | - | 0.9003 | 90.03% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Lysosomes | 0.7340 | 73.40% |
| OATP2B1 inhibitior | - | 0.8422 | 84.22% |
| OATP1B1 inhibitior | + | 0.9734 | 97.34% |
| OATP1B3 inhibitior | + | 0.9452 | 94.52% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.9731 | 97.31% |
| P-glycoprotein inhibitior | - | 0.9888 | 98.88% |
| P-glycoprotein substrate | - | 0.9404 | 94.04% |
| CYP3A4 substrate | - | 0.6524 | 65.24% |
| CYP2C9 substrate | - | 0.8052 | 80.52% |
| CYP2D6 substrate | - | 0.8168 | 81.68% |
| CYP3A4 inhibition | - | 0.9639 | 96.39% |
| CYP2C9 inhibition | - | 0.9267 | 92.67% |
| CYP2C19 inhibition | - | 0.9361 | 93.61% |
| CYP2D6 inhibition | - | 0.9456 | 94.56% |
| CYP1A2 inhibition | - | 0.7336 | 73.36% |
| CYP2C8 inhibition | - | 0.9395 | 93.95% |
| CYP inhibitory promiscuity | - | 0.9760 | 97.60% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.6739 | 67.39% |
| Eye corrosion | - | 0.9485 | 94.85% |
| Eye irritation | - | 0.5230 | 52.30% |
| Skin irritation | - | 0.7138 | 71.38% |
| Skin corrosion | - | 0.8051 | 80.51% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8073 | 80.73% |
| Micronuclear | + | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.7125 | 71.25% |
| skin sensitisation | - | 0.8971 | 89.71% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.6446 | 64.46% |
| Acute Oral Toxicity (c) | III | 0.5402 | 54.02% |
| Estrogen receptor binding | - | 0.9397 | 93.97% |
| Androgen receptor binding | - | 0.8032 | 80.32% |
| Thyroid receptor binding | - | 0.8462 | 84.62% |
| Glucocorticoid receptor binding | - | 0.8159 | 81.59% |
| Aromatase binding | - | 0.8929 | 89.29% |
| PPAR gamma | - | 0.7959 | 79.59% |
| Honey bee toxicity | - | 0.9000 | 90.00% |
| Biodegradation | + | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.7700 | 77.00% |
| Fish aquatic toxicity | - | 0.9419 | 94.19% |
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 |
|---|---|---|---|---|
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.45% | 97.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 90.05% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.55% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.32% | 92.94% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.66% | 91.19% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 83.48% | 95.69% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.43% | 94.45% |
| CHEMBL3835 | P51955 | Serine/threonine-protein kinase NEK2 | 80.13% | 80.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.11% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 21729934 |
| LOTUS | LTS0009901 |
| wikiData | Q82271023 |