(2R,3S,4S)-5-fluoro-2,3,4-trihydroxypentanoic acid
| Internal ID | 72d8876b-fbe0-4c2f-9a64-21c205368aea |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Halogenated fatty acids |
| IUPAC Name | (2R,3S,4S)-5-fluoro-2,3,4-trihydroxypentanoic acid |
| SMILES (Canonical) | C(C(C(C(C(=O)O)O)O)O)F |
| SMILES (Isomeric) | C([C@H]([C@H]([C@H](C(=O)O)O)O)O)F |
| InChI | InChI=1S/C5H9FO5/c6-1-2(7)3(8)4(9)5(10)11/h2-4,7-9H,1H2,(H,10,11)/t2-,3-,4-/m1/s1 |
| InChI Key | KYSLBCRHXBZYKG-BXXZVTAOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C5H9FO5 |
| Molecular Weight | 168.12 g/mol |
| Exact Mass | 168.04340155 g/mol |
| Topological Polar Surface Area (TPSA) | 98.00 Ų |
| XlogP | -1.70 |
| Atomic LogP (AlogP) | -1.88 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5522 | 55.22% |
| Caco-2 | - | 0.9488 | 94.88% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.7298 | 72.98% |
| OATP2B1 inhibitior | - | 0.8565 | 85.65% |
| OATP1B1 inhibitior | + | 0.9570 | 95.70% |
| OATP1B3 inhibitior | + | 0.9399 | 93.99% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9584 | 95.84% |
| P-glycoprotein inhibitior | - | 0.9831 | 98.31% |
| P-glycoprotein substrate | - | 0.9816 | 98.16% |
| CYP3A4 substrate | - | 0.7084 | 70.84% |
| CYP2C9 substrate | + | 0.5976 | 59.76% |
| CYP2D6 substrate | - | 0.8543 | 85.43% |
| CYP3A4 inhibition | - | 0.8575 | 85.75% |
| CYP2C9 inhibition | - | 0.9434 | 94.34% |
| CYP2C19 inhibition | - | 0.9397 | 93.97% |
| CYP2D6 inhibition | - | 0.9289 | 92.89% |
| CYP1A2 inhibition | - | 0.9143 | 91.43% |
| CYP2C8 inhibition | - | 0.9738 | 97.38% |
| CYP inhibitory promiscuity | - | 0.9861 | 98.61% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7963 | 79.63% |
| Carcinogenicity (trinary) | Non-required | 0.5845 | 58.45% |
| Eye corrosion | - | 0.9085 | 90.85% |
| Eye irritation | - | 0.8486 | 84.86% |
| Skin irritation | - | 0.5163 | 51.63% |
| Skin corrosion | - | 0.7425 | 74.25% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7813 | 78.13% |
| Micronuclear | - | 0.6126 | 61.26% |
| Hepatotoxicity | + | 0.5175 | 51.75% |
| skin sensitisation | - | 0.8879 | 88.79% |
| Respiratory toxicity | - | 0.8556 | 85.56% |
| Reproductive toxicity | - | 0.6005 | 60.05% |
| Mitochondrial toxicity | - | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.6208 | 62.08% |
| Acute Oral Toxicity (c) | III | 0.6279 | 62.79% |
| Estrogen receptor binding | - | 0.9405 | 94.05% |
| Androgen receptor binding | - | 0.7851 | 78.51% |
| Thyroid receptor binding | - | 0.7298 | 72.98% |
| Glucocorticoid receptor binding | - | 0.8062 | 80.62% |
| Aromatase binding | - | 0.9224 | 92.24% |
| PPAR gamma | - | 0.7684 | 76.84% |
| Honey bee toxicity | - | 0.9386 | 93.86% |
| Biodegradation | + | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.8500 | 85.00% |
| Fish aquatic toxicity | - | 0.7697 | 76.97% |
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 | 98.67% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.43% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.62% | 90.17% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 87.10% | 98.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.18% | 99.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 122225563 |
| LOTUS | LTS0182762 |
| wikiData | Q105147911 |