(2S)-2-amino-5-chlorohex-5-enoic acid
| Internal ID | 90e32721-9b2b-4dd1-b503-2a037b85b2d7 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acids > L-alpha-amino acids |
| IUPAC Name | (2S)-2-amino-5-chlorohex-5-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C6H10ClNO2/c1-4(7)2-3-5(8)6(9)10/h5H,1-3,8H2,(H,9,10)/t5-/m0/s1 |
| InChI Key | IFFHOISHOWGDDA-YFKPBYRVSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C6H10ClNO2 |
| Molecular Weight | 163.60 g/mol |
| Exact Mass | 163.0400063 g/mol |
| Topological Polar Surface Area (TPSA) | 63.30 Ų |
| XlogP | -1.50 |
| Atomic LogP (AlogP) | 0.93 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| CHEBI:215801 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9868 | 98.68% |
| Caco-2 | - | 0.8902 | 89.02% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Lysosomes | 0.5077 | 50.77% |
| OATP2B1 inhibitior | - | 0.8396 | 83.96% |
| OATP1B1 inhibitior | + | 0.9650 | 96.50% |
| OATP1B3 inhibitior | + | 0.9394 | 93.94% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.9281 | 92.81% |
| P-glycoprotein inhibitior | - | 0.9901 | 99.01% |
| P-glycoprotein substrate | - | 0.9802 | 98.02% |
| CYP3A4 substrate | - | 0.7000 | 70.00% |
| CYP2C9 substrate | + | 0.5914 | 59.14% |
| CYP2D6 substrate | - | 0.7801 | 78.01% |
| CYP3A4 inhibition | - | 0.8048 | 80.48% |
| CYP2C9 inhibition | - | 0.8685 | 86.85% |
| CYP2C19 inhibition | - | 0.8674 | 86.74% |
| CYP2D6 inhibition | - | 0.9169 | 91.69% |
| CYP1A2 inhibition | - | 0.7643 | 76.43% |
| CYP2C8 inhibition | - | 0.9829 | 98.29% |
| CYP inhibitory promiscuity | - | 0.9608 | 96.08% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6513 | 65.13% |
| Carcinogenicity (trinary) | Non-required | 0.5762 | 57.62% |
| Eye corrosion | - | 0.9772 | 97.72% |
| Eye irritation | - | 0.5484 | 54.84% |
| Skin irritation | - | 0.7100 | 71.00% |
| Skin corrosion | + | 0.5372 | 53.72% |
| Ames mutagenesis | + | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8190 | 81.90% |
| Micronuclear | - | 0.5900 | 59.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8452 | 84.52% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.6709 | 67.09% |
| Acute Oral Toxicity (c) | III | 0.4913 | 49.13% |
| Estrogen receptor binding | - | 0.9522 | 95.22% |
| Androgen receptor binding | - | 0.7964 | 79.64% |
| Thyroid receptor binding | - | 0.8871 | 88.71% |
| Glucocorticoid receptor binding | - | 0.8207 | 82.07% |
| Aromatase binding | - | 0.8583 | 85.83% |
| PPAR gamma | - | 0.8139 | 81.39% |
| Honey bee toxicity | - | 0.8761 | 87.61% |
| Biodegradation | + | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.8252 | 82.52% |
| Fish aquatic toxicity | - | 0.4810 | 48.10% |
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 | 95.09% | 92.29% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.78% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.82% | 83.82% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.85% | 96.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.49% | 99.17% |
| CHEMBL233 | P35372 | Mu opioid receptor | 84.12% | 97.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.09% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.22% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.28% | 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 | 129710644 |
| LOTUS | LTS0030309 |
| wikiData | Q105112119 |