(3r)-3-Hydroxy-2-pentanone
| Internal ID | 2644e8cf-45b3-491b-8e17-b107c681a817 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Acyloins |
| IUPAC Name | (3R)-3-hydroxypentan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C5H10O2/c1-3-5(7)4(2)6/h5,7H,3H2,1-2H3/t5-/m1/s1 |
| InChI Key | HDKKRASBPHFULQ-RXMQYKEDSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C5H10O2 |
| Molecular Weight | 102.13 g/mol |
| Exact Mass | 102.068079557 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 0.20 |
| Atomic LogP (AlogP) | 0.35 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| SCHEMBL7712935 |
| 113919-08-7 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9953 | 99.53% |
| Caco-2 | + | 0.5441 | 54.41% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6873 | 68.73% |
| OATP2B1 inhibitior | - | 0.8510 | 85.10% |
| OATP1B1 inhibitior | + | 0.9453 | 94.53% |
| OATP1B3 inhibitior | + | 0.9398 | 93.98% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9065 | 90.65% |
| P-glycoprotein inhibitior | - | 0.9865 | 98.65% |
| P-glycoprotein substrate | - | 0.9776 | 97.76% |
| CYP3A4 substrate | - | 0.7571 | 75.71% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7417 | 74.17% |
| CYP3A4 inhibition | - | 0.9597 | 95.97% |
| CYP2C9 inhibition | - | 0.9348 | 93.48% |
| CYP2C19 inhibition | - | 0.8943 | 89.43% |
| CYP2D6 inhibition | - | 0.9199 | 91.99% |
| CYP1A2 inhibition | - | 0.7841 | 78.41% |
| CYP2C8 inhibition | - | 0.9966 | 99.66% |
| CYP inhibitory promiscuity | - | 0.9568 | 95.68% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.5000 | 50.00% |
| Carcinogenicity (trinary) | Non-required | 0.8118 | 81.18% |
| Eye corrosion | + | 0.9668 | 96.68% |
| Eye irritation | + | 0.9832 | 98.32% |
| Skin irritation | + | 0.8584 | 85.84% |
| Skin corrosion | + | 0.5683 | 56.83% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8103 | 81.03% |
| Micronuclear | - | 0.9026 | 90.26% |
| Hepatotoxicity | + | 0.6784 | 67.84% |
| skin sensitisation | + | 0.7909 | 79.09% |
| Respiratory toxicity | - | 0.8889 | 88.89% |
| Reproductive toxicity | - | 0.6851 | 68.51% |
| Mitochondrial toxicity | - | 0.9000 | 90.00% |
| Nephrotoxicity | + | 0.5954 | 59.54% |
| Acute Oral Toxicity (c) | III | 0.8073 | 80.73% |
| Estrogen receptor binding | - | 0.9385 | 93.85% |
| Androgen receptor binding | - | 0.9275 | 92.75% |
| Thyroid receptor binding | - | 0.8991 | 89.91% |
| Glucocorticoid receptor binding | - | 0.9324 | 93.24% |
| Aromatase binding | - | 0.9374 | 93.74% |
| PPAR gamma | - | 0.9148 | 91.48% |
| Honey bee toxicity | - | 0.9622 | 96.22% |
| Biodegradation | + | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.9200 | 92.00% |
| Fish aquatic toxicity | - | 0.8912 | 89.12% |
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 | 94.97% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.60% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.04% | 85.14% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.83% | 96.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.03% | 97.21% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.97% | 98.75% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.07% | 97.25% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 12561290 |
| LOTUS | LTS0248603 |
| wikiData | Q105026396 |