(1R,2R,3R,4S,5R)-4-amino-5-[(R)-methylsulfinyl]cyclopentane-1,2,3-triol
| Internal ID | 7356024b-ba67-45c0-ba5b-e9dee22bdac4 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Aminocyclitols and derivatives > Aminocyclitols |
| IUPAC Name | (1R,2R,3R,4S,5R)-4-amino-5-[(R)-methylsulfinyl]cyclopentane-1,2,3-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C6H13NO4S/c1-12(11)6-2(7)3(8)4(9)5(6)10/h2-6,8-10H,7H2,1H3/t2-,3+,4+,5+,6+,12+/m0/s1 |
| InChI Key | ZJFKRRRXLLAUHQ-DMRLTRFVSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C6H13NO4S |
| Molecular Weight | 195.24 g/mol |
| Exact Mass | 195.05652907 g/mol |
| Topological Polar Surface Area (TPSA) | 123.00 Ų |
| XlogP | -3.00 |
| Atomic LogP (AlogP) | -2.84 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 1 |
| (1R,2R,3R,4S,5R)-4-amino-5-[(R)-methylsulfinyl]cyclopentane-1,2,3-triol |
| 102822-66-2 |
| CHEBI:191198 |
| (1R,2R,3R,4S,5R)-4-Amino-5-[(R)-methylsulfinyl]-1,2,3-cyclopentanetriol |
| Q27463629 |
| (1R,2R,3R,4S,5R)-4-AMINO-5-[(R)-METHANESULFINYL]CYCLOPENTANE-1,2,3-TRIOL |
| MZB |
![2D Structure of (1R,2R,3R,4S,5R)-4-amino-5-[(R)-methylsulfinyl]cyclopentane-1,2,3-triol](https://plantaedb.com/storage/docs/compounds/2023/11/1r2r3r4s5r-4-amino-5-r-methylsulfinylcyclopentane-123-triol.jpg "2D Structure of (1R,2R,3R,4S,5R)-4-amino-5-[(R)-methylsulfinyl]cyclopentane-1,2,3-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7198 | 71.98% |
| Caco-2 | - | 0.9022 | 90.22% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Lysosomes | 0.6879 | 68.79% |
| OATP2B1 inhibitior | - | 0.8607 | 86.07% |
| OATP1B1 inhibitior | + | 0.9780 | 97.80% |
| OATP1B3 inhibitior | + | 0.9461 | 94.61% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.9635 | 96.35% |
| P-glycoprotein inhibitior | - | 0.9647 | 96.47% |
| P-glycoprotein substrate | - | 0.9402 | 94.02% |
| CYP3A4 substrate | - | 0.6554 | 65.54% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.6882 | 68.82% |
| CYP3A4 inhibition | - | 0.8239 | 82.39% |
| CYP2C9 inhibition | - | 0.7893 | 78.93% |
| CYP2C19 inhibition | - | 0.7477 | 74.77% |
| CYP2D6 inhibition | - | 0.9034 | 90.34% |
| CYP1A2 inhibition | - | 0.7145 | 71.45% |
| CYP2C8 inhibition | - | 0.9753 | 97.53% |
| CYP inhibitory promiscuity | - | 0.9448 | 94.48% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.5736 | 57.36% |
| Carcinogenicity (trinary) | Non-required | 0.6052 | 60.52% |
| Eye corrosion | - | 0.9541 | 95.41% |
| Eye irritation | - | 0.9609 | 96.09% |
| Skin irritation | - | 0.7598 | 75.98% |
| Skin corrosion | - | 0.8770 | 87.70% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7873 | 78.73% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.6750 | 67.50% |
| skin sensitisation | - | 0.8351 | 83.51% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.5302 | 53.02% |
| Acute Oral Toxicity (c) | III | 0.5624 | 56.24% |
| Estrogen receptor binding | - | 0.8537 | 85.37% |
| Androgen receptor binding | - | 0.8277 | 82.77% |
| Thyroid receptor binding | - | 0.7191 | 71.91% |
| Glucocorticoid receptor binding | - | 0.8549 | 85.49% |
| Aromatase binding | - | 0.8724 | 87.24% |
| PPAR gamma | - | 0.8762 | 87.62% |
| Honey bee toxicity | - | 0.7987 | 79.87% |
| Biodegradation | + | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | - | 0.8112 | 81.12% |
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 | 92.99% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.61% | 91.11% |
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| PubChem | 9576848 |
| LOTUS | LTS0121681 |
| wikiData | Q27463629 |