2-Amino-5-chloropent-4-enoic acid
| Internal ID | 6b24f670-8984-4b6c-b60a-46eb9eee8ec2 |
| 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-amino-5-chloropent-4-enoic acid |
| SMILES (Canonical) | C(C=CCl)C(C(=O)O)N |
| SMILES (Isomeric) | C(C=CCl)C(C(=O)O)N |
| InChI | InChI=1S/C5H8ClNO2/c6-3-1-2-4(7)5(8)9/h1,3-4H,2,7H2,(H,8,9) |
| InChI Key | QAHGWXYRQRKWSN-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C5H8ClNO2 |
| Molecular Weight | 149.57 g/mol |
| Exact Mass | 149.0243562 g/mol |
| Topological Polar Surface Area (TPSA) | 63.30 Ų |
| XlogP | -2.00 |
| Atomic LogP (AlogP) | 0.54 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| 2-A-5-Cl-4-PA |
| RefChem:909571 |
| 2-amino-5-chloropent-4-enoic acid |
| SCHEMBL31164655 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9965 | 99.65% |
| Caco-2 | - | 0.7675 | 76.75% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Lysosomes | 0.5863 | 58.63% |
| OATP2B1 inhibitior | - | 0.8554 | 85.54% |
| OATP1B1 inhibitior | + | 0.9392 | 93.92% |
| OATP1B3 inhibitior | + | 0.9423 | 94.23% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.8922 | 89.22% |
| P-glycoprotein inhibitior | - | 0.9886 | 98.86% |
| P-glycoprotein substrate | - | 0.9920 | 99.20% |
| CYP3A4 substrate | - | 0.7495 | 74.95% |
| CYP2C9 substrate | + | 0.5939 | 59.39% |
| CYP2D6 substrate | - | 0.7882 | 78.82% |
| CYP3A4 inhibition | - | 0.7867 | 78.67% |
| CYP2C9 inhibition | - | 0.9336 | 93.36% |
| CYP2C19 inhibition | - | 0.9285 | 92.85% |
| CYP2D6 inhibition | - | 0.9517 | 95.17% |
| CYP1A2 inhibition | - | 0.8879 | 88.79% |
| CYP2C8 inhibition | - | 0.9594 | 95.94% |
| CYP inhibitory promiscuity | - | 0.9858 | 98.58% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5613 | 56.13% |
| Carcinogenicity (trinary) | Non-required | 0.5969 | 59.69% |
| Eye corrosion | - | 0.9653 | 96.53% |
| Eye irritation | + | 0.5871 | 58.71% |
| Skin irritation | - | 0.6138 | 61.38% |
| Skin corrosion | + | 0.5184 | 51.84% |
| Ames mutagenesis | + | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8812 | 88.12% |
| Micronuclear | - | 0.5426 | 54.26% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8822 | 88.22% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | - | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.6990 | 69.90% |
| Acute Oral Toxicity (c) | III | 0.6855 | 68.55% |
| Estrogen receptor binding | - | 0.9784 | 97.84% |
| Androgen receptor binding | - | 0.8795 | 87.95% |
| Thyroid receptor binding | - | 0.8995 | 89.95% |
| Glucocorticoid receptor binding | - | 0.8755 | 87.55% |
| Aromatase binding | - | 0.8993 | 89.93% |
| PPAR gamma | - | 0.7747 | 77.47% |
| Honey bee toxicity | - | 0.9324 | 93.24% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.8100 | 81.00% |
| Fish aquatic toxicity | - | 0.7576 | 75.76% |
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 | 99.39% | 83.82% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 96.16% | 92.29% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.42% | 96.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.42% | 96.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 88.25% | 89.34% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.16% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.62% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.56% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 228811 |
| LOTUS | LTS0194060 |
| wikiData | Q105217395 |