2-amino-3-(1H-imidazol-5-yl)propanoic acid;hydron;chloride
| Internal ID | 671683c7-d1ef-421c-979b-451c2fa97bf2 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Histidine and derivatives |
| IUPAC Name | 2-amino-3-(1H-imidazol-5-yl)propanoic acid;hydron;chloride |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C6H9N3O2.ClH/c7-5(6(10)11)1-4-2-8-3-9-4;/h2-3,5H,1,7H2,(H,8,9)(H,10,11);1H |
| InChI Key | QZNNVYOVQUKYSC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C6H10ClN3O2 |
| Molecular Weight | 191.61 g/mol |
| Exact Mass | 191.0461543 g/mol |
| Topological Polar Surface Area (TPSA) | 92.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | -3.52 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9724 | 97.24% |
| Caco-2 | - | 0.6506 | 65.06% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.7286 | 72.86% |
| Subcellular localzation | Lysosomes | 0.5114 | 51.14% |
| OATP2B1 inhibitior | - | 0.8612 | 86.12% |
| OATP1B1 inhibitior | + | 0.8805 | 88.05% |
| OATP1B3 inhibitior | + | 0.9458 | 94.58% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.8898 | 88.98% |
| P-glycoprotein inhibitior | - | 0.9944 | 99.44% |
| P-glycoprotein substrate | - | 0.9235 | 92.35% |
| CYP3A4 substrate | - | 0.7634 | 76.34% |
| CYP2C9 substrate | - | 0.6092 | 60.92% |
| CYP2D6 substrate | - | 0.8493 | 84.93% |
| CYP3A4 inhibition | - | 0.6661 | 66.61% |
| CYP2C9 inhibition | - | 0.9336 | 93.36% |
| CYP2C19 inhibition | - | 0.9286 | 92.86% |
| CYP2D6 inhibition | - | 0.9215 | 92.15% |
| CYP1A2 inhibition | - | 0.9339 | 93.39% |
| CYP2C8 inhibition | - | 0.6938 | 69.38% |
| CYP inhibitory promiscuity | - | 0.9777 | 97.77% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7118 | 71.18% |
| Carcinogenicity (trinary) | Non-required | 0.6315 | 63.15% |
| Eye corrosion | - | 0.9830 | 98.30% |
| Eye irritation | - | 0.9057 | 90.57% |
| Skin irritation | - | 0.7254 | 72.54% |
| Skin corrosion | - | 0.8877 | 88.77% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7898 | 78.98% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.5708 | 57.08% |
| skin sensitisation | - | 0.8869 | 88.69% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.9131 | 91.31% |
| Acute Oral Toxicity (c) | III | 0.5344 | 53.44% |
| Estrogen receptor binding | - | 0.9523 | 95.23% |
| Androgen receptor binding | - | 0.7968 | 79.68% |
| Thyroid receptor binding | - | 0.8445 | 84.45% |
| Glucocorticoid receptor binding | - | 0.8220 | 82.20% |
| Aromatase binding | - | 0.7926 | 79.26% |
| PPAR gamma | - | 0.7848 | 78.48% |
| Honey bee toxicity | - | 0.9551 | 95.51% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.8300 | 83.00% |
| Fish aquatic toxicity | - | 0.9319 | 93.19% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.98% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.09% | 83.82% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 92.79% | 92.29% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 91.46% | 90.20% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.07% | 90.17% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 85.08% | 98.59% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.08% | 94.45% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 80.92% | 90.24% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.28% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.27% | 98.95% |
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compound!
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