[(2R)-1-hydroxypropan-2-yl] benzoate
| Internal ID | 25a5294b-2704-4e0b-8a21-70084de7a213 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters |
| IUPAC Name | [(2R)-1-hydroxypropan-2-yl] benzoate |
| SMILES (Canonical) | CC(CO)OC(=O)C1=CC=CC=C1 |
| SMILES (Isomeric) | C[C@H](CO)OC(=O)C1=CC=CC=C1 |
| InChI | InChI=1S/C10H12O3/c1-8(7-11)13-10(12)9-5-3-2-4-6-9/h2-6,8,11H,7H2,1H3/t8-/m1/s1 |
| InChI Key | LBPLLQWWWCNJBE-MRVPVSSYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H12O3 |
| Molecular Weight | 180.20 g/mol |
| Exact Mass | 180.078644241 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 1.22 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of [(2R)-1-hydroxypropan-2-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/07/benzoic-acid-r-1-methyl-2-hydroxyethyl-ester.jpg "2D Structure of [(2R)-1-hydroxypropan-2-yl] benzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9877 | 98.77% |
| Caco-2 | + | 0.8167 | 81.67% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8390 | 83.90% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9560 | 95.60% |
| OATP1B3 inhibitior | + | 0.9526 | 95.26% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9408 | 94.08% |
| P-glycoprotein inhibitior | - | 0.9887 | 98.87% |
| P-glycoprotein substrate | - | 0.9715 | 97.15% |
| CYP3A4 substrate | - | 0.7239 | 72.39% |
| CYP2C9 substrate | - | 0.8037 | 80.37% |
| CYP2D6 substrate | - | 0.8416 | 84.16% |
| CYP3A4 inhibition | - | 0.9659 | 96.59% |
| CYP2C9 inhibition | - | 0.8924 | 89.24% |
| CYP2C19 inhibition | - | 0.8935 | 89.35% |
| CYP2D6 inhibition | - | 0.9632 | 96.32% |
| CYP1A2 inhibition | - | 0.6646 | 66.46% |
| CYP2C8 inhibition | - | 0.9272 | 92.72% |
| CYP inhibitory promiscuity | - | 0.9066 | 90.66% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.6940 | 69.40% |
| Carcinogenicity (trinary) | Non-required | 0.6967 | 69.67% |
| Eye corrosion | - | 0.7137 | 71.37% |
| Eye irritation | + | 0.7008 | 70.08% |
| Skin irritation | - | 0.5468 | 54.68% |
| Skin corrosion | - | 0.9062 | 90.62% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8154 | 81.54% |
| Micronuclear | - | 0.8082 | 80.82% |
| Hepatotoxicity | - | 0.6591 | 65.91% |
| skin sensitisation | + | 0.5517 | 55.17% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.7444 | 74.44% |
| Mitochondrial toxicity | - | 0.8875 | 88.75% |
| Nephrotoxicity | + | 0.4734 | 47.34% |
| Acute Oral Toxicity (c) | III | 0.6786 | 67.86% |
| Estrogen receptor binding | - | 0.8280 | 82.80% |
| Androgen receptor binding | - | 0.8373 | 83.73% |
| Thyroid receptor binding | - | 0.9213 | 92.13% |
| Glucocorticoid receptor binding | - | 0.9235 | 92.35% |
| Aromatase binding | - | 0.8676 | 86.76% |
| PPAR gamma | - | 0.7857 | 78.57% |
| Honey bee toxicity | - | 0.9695 | 96.95% |
| Biodegradation | + | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6255 | 62.55% |
| Fish aquatic toxicity | - | 0.3987 | 39.87% |
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 | 95.21% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.27% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.72% | 86.33% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 86.66% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.56% | 90.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.41% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.87% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.05% | 96.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.66% | 98.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.34% | 94.73% |
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