(2S)-2-amino-3-(5-fluoro-2-hydroxy-6-oxo-1,2-dihydropyrimidin-3-yl)propanoic acid
| Internal ID | acb20800-fe43-431d-842e-51dfa9346b57 |
| 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-3-(5-fluoro-2-hydroxy-6-oxo-1,2-dihydropyrimidin-3-yl)propanoic acid |
| SMILES (Canonical) | C1=C(C(=O)NC(N1CC(C(=O)O)N)O)F |
| SMILES (Isomeric) | C1=C(C(=O)NC(N1C[C@@H](C(=O)O)N)O)F |
| InChI | InChI=1S/C7H10FN3O4/c8-3-1-11(2-4(9)6(13)14)7(15)10-5(3)12/h1,4,7,15H,2,9H2,(H,10,12)(H,13,14)/t4-,7?/m0/s1 |
| InChI Key | YIBVSVWKLVBIKS-LRYVRFSDSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C7H10FN3O4 |
| Molecular Weight | 219.17 g/mol |
| Exact Mass | 219.06553397 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | -4.00 |
| Atomic LogP (AlogP) | -2.08 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| (2S)-2-amino-3-(5-fluoro-2-hydroxy-6-oxo-1,2-dihydropyrimidin-3-yl)propanoic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9081 | 90.81% |
| Caco-2 | - | 0.8243 | 82.43% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.5673 | 56.73% |
| OATP2B1 inhibitior | - | 0.8605 | 86.05% |
| OATP1B1 inhibitior | + | 0.9383 | 93.83% |
| OATP1B3 inhibitior | + | 0.9398 | 93.98% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.9594 | 95.94% |
| P-glycoprotein inhibitior | - | 0.9915 | 99.15% |
| P-glycoprotein substrate | - | 0.8084 | 80.84% |
| CYP3A4 substrate | - | 0.6633 | 66.33% |
| CYP2C9 substrate | - | 0.5951 | 59.51% |
| CYP2D6 substrate | - | 0.8551 | 85.51% |
| CYP3A4 inhibition | - | 0.9485 | 94.85% |
| CYP2C9 inhibition | - | 0.8978 | 89.78% |
| CYP2C19 inhibition | - | 0.7800 | 78.00% |
| CYP2D6 inhibition | - | 0.9003 | 90.03% |
| CYP1A2 inhibition | - | 0.8243 | 82.43% |
| CYP2C8 inhibition | - | 0.9343 | 93.43% |
| CYP inhibitory promiscuity | - | 0.9859 | 98.59% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8000 | 80.00% |
| Carcinogenicity (trinary) | Non-required | 0.5835 | 58.35% |
| Eye corrosion | - | 0.9818 | 98.18% |
| Eye irritation | - | 0.9193 | 91.93% |
| Skin irritation | - | 0.7413 | 74.13% |
| Skin corrosion | - | 0.9330 | 93.30% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8914 | 89.14% |
| Micronuclear | + | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.7000 | 70.00% |
| skin sensitisation | - | 0.8270 | 82.70% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.9093 | 90.93% |
| Acute Oral Toxicity (c) | III | 0.6167 | 61.67% |
| Estrogen receptor binding | - | 0.8109 | 81.09% |
| Androgen receptor binding | - | 0.7163 | 71.63% |
| Thyroid receptor binding | - | 0.6662 | 66.62% |
| Glucocorticoid receptor binding | - | 0.7385 | 73.85% |
| Aromatase binding | - | 0.8845 | 88.45% |
| PPAR gamma | - | 0.7732 | 77.32% |
| Honey bee toxicity | - | 0.9278 | 92.78% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.7800 | 78.00% |
| Fish aquatic toxicity | - | 0.4722 | 47.22% |
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 | 97.96% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.65% | 83.82% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.44% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.77% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.35% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.58% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.25% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.44% | 97.25% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.11% | 90.71% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.91% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.45% | 82.69% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 80.76% | 94.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 656706 |
| LOTUS | LTS0163208 |
| wikiData | Q105348733 |