2-Amino-4-chloro-4-pentenoic acid
| Internal ID | 0cb0947f-8753-4e82-acc3-2d1eb556f0a8 |
| 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-4-chloropent-4-enoic acid |
| SMILES (Canonical) | C=C(CC(C(=O)O)N)Cl |
| SMILES (Isomeric) | C=C(CC(C(=O)O)N)Cl |
| InChI | InChI=1S/C5H8ClNO2/c1-3(6)2-4(7)5(8)9/h4H,1-2,7H2,(H,8,9) |
| InChI Key | WLZNZXQYFWOBGU-UHFFFAOYSA-N |
| Popularity | 5 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 | -1.80 |
| Atomic LogP (AlogP) | 0.54 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| 2-amino-4-chloropent-4-enoic acid |
| 55477-98-0 |
| 5452-25-5 |
| L-ACP |
| 2-amino-4-chloro-pent-4-enoic acid |
| SCHEMBL637982 |
| 2-amino-4-chloropent-4-enoicacid |
| NSC21943 |
| NSC-21943 |
| AKOS006339641 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9954 | 99.54% |
| Caco-2 | - | 0.8975 | 89.75% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Lysosomes | 0.5960 | 59.60% |
| OATP2B1 inhibitior | - | 0.8546 | 85.46% |
| OATP1B1 inhibitior | + | 0.9628 | 96.28% |
| OATP1B3 inhibitior | + | 0.9410 | 94.10% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.9024 | 90.24% |
| P-glycoprotein inhibitior | - | 0.9849 | 98.49% |
| P-glycoprotein substrate | - | 0.9858 | 98.58% |
| CYP3A4 substrate | - | 0.7243 | 72.43% |
| CYP2C9 substrate | + | 0.5914 | 59.14% |
| CYP2D6 substrate | - | 0.7801 | 78.01% |
| CYP3A4 inhibition | - | 0.7507 | 75.07% |
| CYP2C9 inhibition | - | 0.8754 | 87.54% |
| CYP2C19 inhibition | - | 0.8764 | 87.64% |
| CYP2D6 inhibition | - | 0.9282 | 92.82% |
| CYP1A2 inhibition | - | 0.7963 | 79.63% |
| CYP2C8 inhibition | - | 0.9676 | 96.76% |
| CYP inhibitory promiscuity | - | 0.9780 | 97.80% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5613 | 56.13% |
| Carcinogenicity (trinary) | Non-required | 0.6179 | 61.79% |
| Eye corrosion | - | 0.9611 | 96.11% |
| Eye irritation | + | 0.7341 | 73.41% |
| Skin irritation | - | 0.6493 | 64.93% |
| Skin corrosion | - | 0.7024 | 70.24% |
| Ames mutagenesis | + | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8368 | 83.68% |
| Micronuclear | - | 0.5426 | 54.26% |
| Hepatotoxicity | + | 0.7375 | 73.75% |
| skin sensitisation | - | 0.8442 | 84.42% |
| Respiratory toxicity | - | 0.7667 | 76.67% |
| Reproductive toxicity | - | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.5514 | 55.14% |
| Estrogen receptor binding | - | 0.9384 | 93.84% |
| Androgen receptor binding | - | 0.8780 | 87.80% |
| Thyroid receptor binding | - | 0.8926 | 89.26% |
| Glucocorticoid receptor binding | - | 0.8898 | 88.98% |
| Aromatase binding | - | 0.8849 | 88.49% |
| PPAR gamma | - | 0.7817 | 78.17% |
| Honey bee toxicity | - | 0.8512 | 85.12% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.7552 | 75.52% |
| Fish aquatic toxicity | - | 0.4010 | 40.10% |
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 |
|---|---|---|---|---|
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 94.23% | 92.29% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 93.78% | 96.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.25% | 96.09% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 88.27% | 97.21% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.48% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.24% | 94.45% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.77% | 83.82% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.60% | 99.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.17% | 90.17% |
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 | 228810 |
| LOTUS | LTS0156857 |
| wikiData | Q104200382 |