(2S)-2-(Acetylamino)-4-(hydroxyphosphinyl)butanoic acid
| Internal ID | 34434f0b-4e78-4ca9-83ff-4cb0cbb1e59a |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids > N-acyl-L-alpha-amino acids |
| IUPAC Name | (2S)-2-acetamido-4-hydroxyphosphonoylbutanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C6H12NO5P/c1-4(8)7-5(6(9)10)2-3-13(11)12/h5,13H,2-3H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t5-/m0/s1 |
| InChI Key | VMEBCHDZEJWXIU-YFKPBYRVSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C6H12NO5P |
| Molecular Weight | 209.14 g/mol |
| Exact Mass | 209.04530948 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | -1.80 |
| Atomic LogP (AlogP) | -0.57 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| (2S)-2-(Acetylamino)-4-(hydroxyphosphinyl)butanoic acid |
| 135093-66-2 |
| N-Acetyldemethylphosphinothricin |
| N-Adpt |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9205 | 92.05% |
| Caco-2 | - | 0.9158 | 91.58% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7410 | 74.10% |
| OATP2B1 inhibitior | - | 0.8362 | 83.62% |
| OATP1B1 inhibitior | + | 0.9489 | 94.89% |
| OATP1B3 inhibitior | + | 0.9418 | 94.18% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9906 | 99.06% |
| P-glycoprotein inhibitior | - | 0.9840 | 98.40% |
| P-glycoprotein substrate | - | 0.8510 | 85.10% |
| CYP3A4 substrate | - | 0.6085 | 60.85% |
| CYP2C9 substrate | + | 0.7977 | 79.77% |
| CYP2D6 substrate | - | 0.8727 | 87.27% |
| CYP3A4 inhibition | - | 0.8880 | 88.80% |
| CYP2C9 inhibition | - | 0.9089 | 90.89% |
| CYP2C19 inhibition | - | 0.9084 | 90.84% |
| CYP2D6 inhibition | - | 0.9355 | 93.55% |
| CYP1A2 inhibition | - | 0.8058 | 80.58% |
| CYP2C8 inhibition | - | 0.9911 | 99.11% |
| CYP inhibitory promiscuity | - | 0.9909 | 99.09% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7300 | 73.00% |
| Carcinogenicity (trinary) | Non-required | 0.6322 | 63.22% |
| Eye corrosion | - | 0.9531 | 95.31% |
| Eye irritation | - | 0.7405 | 74.05% |
| Skin irritation | - | 0.8328 | 83.28% |
| Skin corrosion | - | 0.9114 | 91.14% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7048 | 70.48% |
| Micronuclear | + | 0.6100 | 61.00% |
| Hepatotoxicity | - | 0.5298 | 52.98% |
| skin sensitisation | - | 0.9198 | 91.98% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | - | 0.6087 | 60.87% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.6170 | 61.70% |
| Acute Oral Toxicity (c) | III | 0.5355 | 53.55% |
| Estrogen receptor binding | - | 0.9144 | 91.44% |
| Androgen receptor binding | - | 0.8580 | 85.80% |
| Thyroid receptor binding | - | 0.8391 | 83.91% |
| Glucocorticoid receptor binding | - | 0.7238 | 72.38% |
| Aromatase binding | - | 0.8136 | 81.36% |
| PPAR gamma | - | 0.7046 | 70.46% |
| Honey bee toxicity | - | 0.9397 | 93.97% |
| Biodegradation | + | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.8200 | 82.00% |
| Fish aquatic toxicity | - | 0.8637 | 86.37% |
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 | 99.43% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.81% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.85% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.09% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.09% | 93.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.90% | 91.19% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.74% | 90.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.50% | 85.14% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.76% | 100.00% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 81.43% | 92.29% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.02% | 94.33% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 80.88% | 95.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.37% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 195783 |
| LOTUS | LTS0156339 |
| wikiData | Q27155337 |