(3R)-3-hydroxy-5-(2-methylphenyl)pentanoic acid
| Internal ID | 80a080fe-4963-4085-b6a6-d1541ba936ab |
| Taxonomy | Organic acids and derivatives > Hydroxy acids and derivatives > Medium-chain hydroxy acids and derivatives |
| IUPAC Name | (3R)-3-hydroxy-5-(2-methylphenyl)pentanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H16O3/c1-9-4-2-3-5-10(9)6-7-11(13)8-12(14)15/h2-5,11,13H,6-8H2,1H3,(H,14,15)/t11-/m1/s1 |
| InChI Key | BRLUQFLACKRURL-LLVKDONJSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C12H16O3 |
| Molecular Weight | 208.25 g/mol |
| Exact Mass | 208.109944368 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 1.76 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9593 | 95.93% |
| Caco-2 | + | 0.8980 | 89.80% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8938 | 89.38% |
| OATP2B1 inhibitior | - | 0.8592 | 85.92% |
| OATP1B1 inhibitior | + | 0.9562 | 95.62% |
| OATP1B3 inhibitior | + | 0.9551 | 95.51% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.8853 | 88.53% |
| P-glycoprotein inhibitior | - | 0.9899 | 98.99% |
| P-glycoprotein substrate | - | 0.8737 | 87.37% |
| CYP3A4 substrate | - | 0.5901 | 59.01% |
| CYP2C9 substrate | - | 0.5733 | 57.33% |
| CYP2D6 substrate | - | 0.8253 | 82.53% |
| CYP3A4 inhibition | - | 0.8515 | 85.15% |
| CYP2C9 inhibition | - | 0.8307 | 83.07% |
| CYP2C19 inhibition | - | 0.8718 | 87.18% |
| CYP2D6 inhibition | - | 0.9269 | 92.69% |
| CYP1A2 inhibition | - | 0.8447 | 84.47% |
| CYP2C8 inhibition | - | 0.9513 | 95.13% |
| CYP inhibitory promiscuity | - | 0.8841 | 88.41% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8411 | 84.11% |
| Carcinogenicity (trinary) | Non-required | 0.7272 | 72.72% |
| Eye corrosion | - | 0.9719 | 97.19% |
| Eye irritation | + | 0.6480 | 64.80% |
| Skin irritation | + | 0.6044 | 60.44% |
| Skin corrosion | - | 0.8151 | 81.51% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5747 | 57.47% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | - | 0.6057 | 60.57% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.5808 | 58.08% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.7124 | 71.24% |
| Acute Oral Toxicity (c) | III | 0.6512 | 65.12% |
| Estrogen receptor binding | - | 0.8359 | 83.59% |
| Androgen receptor binding | - | 0.6319 | 63.19% |
| Thyroid receptor binding | - | 0.6962 | 69.62% |
| Glucocorticoid receptor binding | - | 0.7491 | 74.91% |
| Aromatase binding | - | 0.8298 | 82.98% |
| PPAR gamma | - | 0.5149 | 51.49% |
| Honey bee toxicity | - | 0.9694 | 96.94% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.7900 | 79.00% |
| Fish aquatic toxicity | + | 0.9239 | 92.39% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.32% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.58% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.22% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.38% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.60% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.06% | 86.33% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 85.68% | 94.62% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.19% | 96.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.17% | 95.50% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 82.05% | 96.25% |
| CHEMBL5028 | O14672 | ADAM10 | 81.44% | 97.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.56% | 99.17% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 80.53% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 93697075 |
| LOTUS | LTS0132909 |
| wikiData | Q104944897 |