1-(3-Ethylphenyl)-1,2-ethanediol
| Internal ID | 71758eae-033a-4b55-9035-72b99e06c74e |
| Taxonomy | Benzenoids > Benzene and substituted derivatives |
| IUPAC Name | 1-(3-ethylphenyl)ethane-1,2-diol |
| SMILES (Canonical) | CCC1=CC(=CC=C1)C(CO)O |
| SMILES (Isomeric) | CCC1=CC(=CC=C1)C(CO)O |
| InChI | InChI=1S/C10H14O2/c1-2-8-4-3-5-9(6-8)10(12)7-11/h3-6,10-12H,2,7H2,1H3 |
| InChI Key | ZPNNJYNIHQZIJX-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C10H14O2 |
| Molecular Weight | 166.22 g/mol |
| Exact Mass | 166.099379685 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 1.27 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| SCHEMBL22774103 |
| 1-(3-ethylphenyl)ethane-1,2-diol |
| EN300-1870364 |
| 157403-36-6 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9879 | 98.79% |
| Caco-2 | + | 0.7564 | 75.64% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6287 | 62.87% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9339 | 93.39% |
| OATP1B3 inhibitior | + | 0.9450 | 94.50% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.8940 | 89.40% |
| P-glycoprotein inhibitior | - | 0.9820 | 98.20% |
| P-glycoprotein substrate | - | 0.8529 | 85.29% |
| CYP3A4 substrate | - | 0.6904 | 69.04% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.6590 | 65.90% |
| CYP3A4 inhibition | - | 0.8959 | 89.59% |
| CYP2C9 inhibition | - | 0.8360 | 83.60% |
| CYP2C19 inhibition | - | 0.7907 | 79.07% |
| CYP2D6 inhibition | - | 0.9423 | 94.23% |
| CYP1A2 inhibition | - | 0.6409 | 64.09% |
| CYP2C8 inhibition | - | 0.9399 | 93.99% |
| CYP inhibitory promiscuity | - | 0.8746 | 87.46% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7200 | 72.00% |
| Carcinogenicity (trinary) | Non-required | 0.6743 | 67.43% |
| Eye corrosion | - | 0.7481 | 74.81% |
| Eye irritation | + | 0.6935 | 69.35% |
| Skin irritation | + | 0.5447 | 54.47% |
| Skin corrosion | - | 0.9612 | 96.12% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6339 | 63.39% |
| Micronuclear | - | 0.8309 | 83.09% |
| Hepatotoxicity | - | 0.7625 | 76.25% |
| skin sensitisation | + | 0.7066 | 70.66% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | - | 0.7556 | 75.56% |
| Mitochondrial toxicity | - | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.9322 | 93.22% |
| Acute Oral Toxicity (c) | III | 0.7599 | 75.99% |
| Estrogen receptor binding | - | 0.9354 | 93.54% |
| Androgen receptor binding | - | 0.8296 | 82.96% |
| Thyroid receptor binding | - | 0.7815 | 78.15% |
| Glucocorticoid receptor binding | - | 0.8543 | 85.43% |
| Aromatase binding | - | 0.9264 | 92.64% |
| PPAR gamma | - | 0.7218 | 72.18% |
| Honey bee toxicity | - | 0.9049 | 90.49% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | - | 0.8598 | 85.98% |
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 | 98.08% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.43% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.55% | 90.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.78% | 94.73% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 85.99% | 93.81% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.10% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.20% | 99.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.47% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 129686768 |
| LOTUS | LTS0090624 |
| wikiData | Q77281059 |