(2S)-pyrrolidin-1-ium-2-carboxylate
| Internal ID | 56d15e0c-18f2-45ed-98aa-193b480a3ef2 |
| 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)-pyrrolidin-1-ium-2-carboxylate |
| SMILES (Canonical) | C1CC([NH2+]C1)C(=O)[O-] |
| SMILES (Isomeric) | C1C[C@H]([NH2+]C1)C(=O)[O-] |
| InChI | InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1 |
| InChI Key | ONIBWKKTOPOVIA-BYPYZUCNSA-N |
| Popularity | 249 references in papers |
| Molecular Formula | C5H9NO2 |
| Molecular Weight | 115.13 g/mol |
| Exact Mass | 115.063328530 g/mol |
| Topological Polar Surface Area (TPSA) | 56.70 Ų |
| XlogP | -1.90 |
| Atomic LogP (AlogP) | -2.54 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| prol |
| (2S)-pyrrolidin-1-ium-2-carboxylate |
| L-proline zwitterion |
| 3ip6 |
| CHEBI:60039 |
| (2S)-pyrrolidinium-2-carboxylate |
| (2S)-2-pyrrolidin-1-iumcarboxylate |
| A808701 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9899 | 98.99% |
| Caco-2 | - | 0.7908 | 79.08% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Lysosomes | 0.7815 | 78.15% |
| OATP2B1 inhibitior | - | 0.8172 | 81.72% |
| OATP1B1 inhibitior | + | 0.9513 | 95.13% |
| OATP1B3 inhibitior | + | 0.9491 | 94.91% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.9748 | 97.48% |
| P-glycoprotein inhibitior | - | 0.9912 | 99.12% |
| P-glycoprotein substrate | - | 0.9870 | 98.70% |
| CYP3A4 substrate | - | 0.6647 | 66.47% |
| CYP2C9 substrate | - | 0.6077 | 60.77% |
| CYP2D6 substrate | - | 0.8174 | 81.74% |
| CYP3A4 inhibition | - | 0.9937 | 99.37% |
| CYP2C9 inhibition | - | 0.9466 | 94.66% |
| CYP2C19 inhibition | - | 0.9447 | 94.47% |
| CYP2D6 inhibition | - | 0.9317 | 93.17% |
| CYP1A2 inhibition | - | 0.7848 | 78.48% |
| CYP2C8 inhibition | - | 0.9799 | 97.99% |
| CYP inhibitory promiscuity | - | 0.9787 | 97.87% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.6422 | 64.22% |
| Eye corrosion | - | 0.8332 | 83.32% |
| Eye irritation | + | 0.9756 | 97.56% |
| Skin irritation | - | 0.6203 | 62.03% |
| Skin corrosion | - | 0.5448 | 54.48% |
| Ames mutagenesis | - | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8042 | 80.42% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.7875 | 78.75% |
| skin sensitisation | - | 0.9383 | 93.83% |
| Respiratory toxicity | - | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.5657 | 56.57% |
| Acute Oral Toxicity (c) | II | 0.4860 | 48.60% |
| Estrogen receptor binding | - | 0.9362 | 93.62% |
| Androgen receptor binding | - | 0.7660 | 76.60% |
| Thyroid receptor binding | - | 0.9138 | 91.38% |
| Glucocorticoid receptor binding | - | 0.8966 | 89.66% |
| Aromatase binding | - | 0.8609 | 86.09% |
| PPAR gamma | - | 0.8323 | 83.23% |
| Honey bee toxicity | - | 0.9266 | 92.66% |
| Biodegradation | + | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | - | 0.9496 | 94.96% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL1293235 | P02545 | Prelamin-A/C |
199.5 nM |
Potency |
via CMAUP
|
Predicted Targets (via Super-PRED):
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compound!
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| PubChem | 6971047 |
| NPASS | NPC11433 |
| ChEMBL | CHEMBL54922 |