2,3-Dihydro-1H-pyrrole-2-carboxylic acid
| Internal ID | 93f41d83-c747-48ce-b943-fcd3aced9c72 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acids |
| IUPAC Name | 2,3-dihydro-1H-pyrrole-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h1,3-4,6H,2H2,(H,7,8) |
| InChI Key | NXOIMAMHRHDCFR-UHFFFAOYSA-N |
| Popularity | 73 references in papers |
| Molecular Formula | C5H7NO2 |
| Molecular Weight | 113.11 g/mol |
| Exact Mass | 113.047678466 g/mol |
| Topological Polar Surface Area (TPSA) | 49.30 Ų |
| XlogP | 0.40 |
| Atomic LogP (AlogP) | -0.05 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| 141312-90-5 |
| pyrroline-5-carboxylic acid |
| SCHEMBL230454 |
| DTXSID90540263 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9965 | 99.65% |
| Caco-2 | - | 0.7375 | 73.75% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Lysosomes | 0.4070 | 40.70% |
| OATP2B1 inhibitior | - | 0.8557 | 85.57% |
| OATP1B1 inhibitior | + | 0.9578 | 95.78% |
| OATP1B3 inhibitior | + | 0.9469 | 94.69% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9518 | 95.18% |
| P-glycoprotein inhibitior | - | 0.9880 | 98.80% |
| P-glycoprotein substrate | - | 0.9739 | 97.39% |
| CYP3A4 substrate | - | 0.7158 | 71.58% |
| CYP2C9 substrate | - | 0.6007 | 60.07% |
| CYP2D6 substrate | - | 0.7674 | 76.74% |
| CYP3A4 inhibition | - | 0.9738 | 97.38% |
| CYP2C9 inhibition | - | 0.9099 | 90.99% |
| CYP2C19 inhibition | - | 0.9391 | 93.91% |
| CYP2D6 inhibition | - | 0.9533 | 95.33% |
| CYP1A2 inhibition | - | 0.9322 | 93.22% |
| CYP2C8 inhibition | - | 0.9692 | 96.92% |
| CYP inhibitory promiscuity | - | 0.9789 | 97.89% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7900 | 79.00% |
| Carcinogenicity (trinary) | Non-required | 0.6729 | 67.29% |
| Eye corrosion | - | 0.9189 | 91.89% |
| Eye irritation | + | 0.8636 | 86.36% |
| Skin irritation | - | 0.6349 | 63.49% |
| Skin corrosion | - | 0.7786 | 77.86% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8740 | 87.40% |
| Micronuclear | + | 0.6100 | 61.00% |
| Hepatotoxicity | + | 0.6500 | 65.00% |
| skin sensitisation | - | 0.8825 | 88.25% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.6714 | 67.14% |
| Acute Oral Toxicity (c) | III | 0.6457 | 64.57% |
| Estrogen receptor binding | - | 0.9603 | 96.03% |
| Androgen receptor binding | - | 0.8545 | 85.45% |
| Thyroid receptor binding | - | 0.9337 | 93.37% |
| Glucocorticoid receptor binding | - | 0.9155 | 91.55% |
| Aromatase binding | - | 0.8909 | 89.09% |
| PPAR gamma | - | 0.8205 | 82.05% |
| Honey bee toxicity | - | 0.9478 | 94.78% |
| Biodegradation | + | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.8100 | 81.00% |
| Fish aquatic toxicity | - | 0.8481 | 84.81% |
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 | 93.67% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.22% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.85% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.22% | 91.19% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 13419849 |
| LOTUS | LTS0191743 |
| wikiData | Q82416195 |