1-(4-Ethylphenyl)ethane-1,2-diol
| Internal ID | a8e9cb97-1037-4c97-8459-697d6d4407c3 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives |
| IUPAC Name | 1-(4-ethylphenyl)ethane-1,2-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H14O2/c1-2-8-3-5-9(6-4-8)10(12)7-11/h3-6,10-12H,2,7H2,1H3 |
| InChI Key | RYGSTNQAZVYULU-UHFFFAOYSA-N |
| Popularity | 2 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 |
| 157403-37-7 |
| 1-(4-ETHYL-PHENYL)-ETHANE-1,2-DIOL |
| SCHEMBL14544262 |
| 1-(4-Ethylphenyl)-1,2-ethanediol |
| MFCD21880356 |
| AKOS016053438 |
| BS-12642 |
| EN300-679360 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9879 | 98.79% |
| Caco-2 | + | 0.8268 | 82.68% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6287 | 62.87% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9361 | 93.61% |
| OATP1B3 inhibitior | + | 0.9450 | 94.50% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.9002 | 90.02% |
| P-glycoprotein inhibitior | - | 0.9783 | 97.83% |
| P-glycoprotein substrate | - | 0.9059 | 90.59% |
| CYP3A4 substrate | - | 0.7603 | 76.03% |
| 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 | - | 0.9478 | 94.78% |
| 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 | + | 0.9054 | 90.54% |
| Skin irritation | + | 0.5447 | 54.47% |
| Skin corrosion | - | 0.9612 | 96.12% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6640 | 66.40% |
| Micronuclear | - | 0.8309 | 83.09% |
| Hepatotoxicity | - | 0.7071 | 70.71% |
| skin sensitisation | + | 0.7066 | 70.66% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | - | 0.7556 | 75.56% |
| Mitochondrial toxicity | - | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.9202 | 92.02% |
| Acute Oral Toxicity (c) | III | 0.7599 | 75.99% |
| Estrogen receptor binding | - | 0.8543 | 85.43% |
| Androgen receptor binding | - | 0.8034 | 80.34% |
| Thyroid receptor binding | - | 0.7440 | 74.40% |
| Glucocorticoid receptor binding | - | 0.8618 | 86.18% |
| Aromatase binding | - | 0.8481 | 84.81% |
| PPAR gamma | - | 0.8388 | 83.88% |
| Honey bee toxicity | - | 0.8673 | 86.73% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| 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 | 96.59% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.02% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.93% | 94.45% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 82.91% | 90.24% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 81.84% | 93.81% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 84222001 |
| LOTUS | LTS0156589 |
| wikiData | Q77375733 |