2-(4-Hydroxy-3,5-dinitrophenyl)-ethanol
| Internal ID | 9db11124-d2f6-4e5c-b07f-19bc7509b800 |
| Taxonomy | Benzenoids > Phenols > Nitrophenols > Dinitrophenols |
| IUPAC Name | 4-(2-hydroxyethyl)-2,6-dinitrophenol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C8H8N2O6/c11-2-1-5-3-6(9(13)14)8(12)7(4-5)10(15)16/h3-4,11-12H,1-2H2 |
| InChI Key | DGMZHWHVYMDTAX-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C8H8N2O6 |
| Molecular Weight | 228.16 g/mol |
| Exact Mass | 228.03823598 g/mol |
| Topological Polar Surface Area (TPSA) | 132.00 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 0.74 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| 2-(4-Hydroxy-3,5-dinitrophenyl)-ethanol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9140 | 91.40% |
| Caco-2 | - | 0.7402 | 74.02% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7345 | 73.45% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | - | 0.3831 | 38.31% |
| OATP1B3 inhibitior | + | 0.9288 | 92.88% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.8719 | 87.19% |
| P-glycoprotein inhibitior | - | 0.9496 | 94.96% |
| P-glycoprotein substrate | - | 0.9582 | 95.82% |
| CYP3A4 substrate | - | 0.6095 | 60.95% |
| CYP2C9 substrate | - | 0.7901 | 79.01% |
| CYP2D6 substrate | - | 0.8176 | 81.76% |
| CYP3A4 inhibition | - | 0.8633 | 86.33% |
| CYP2C9 inhibition | - | 0.6180 | 61.80% |
| CYP2C19 inhibition | - | 0.7524 | 75.24% |
| CYP2D6 inhibition | - | 0.8029 | 80.29% |
| CYP1A2 inhibition | + | 0.6221 | 62.21% |
| CYP2C8 inhibition | - | 0.7994 | 79.94% |
| CYP inhibitory promiscuity | - | 0.8197 | 81.97% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.6142 | 61.42% |
| Carcinogenicity (trinary) | Non-required | 0.5818 | 58.18% |
| Eye corrosion | - | 0.9823 | 98.23% |
| Eye irritation | + | 0.8969 | 89.69% |
| Skin irritation | - | 0.5516 | 55.16% |
| Skin corrosion | - | 0.8346 | 83.46% |
| Ames mutagenesis | + | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8140 | 81.40% |
| Micronuclear | + | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.6375 | 63.75% |
| skin sensitisation | - | 0.6911 | 69.11% |
| Respiratory toxicity | - | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | - | 0.5164 | 51.64% |
| Nephrotoxicity | - | 0.6371 | 63.71% |
| Acute Oral Toxicity (c) | III | 0.5141 | 51.41% |
| Estrogen receptor binding | - | 0.4775 | 47.75% |
| Androgen receptor binding | + | 0.7020 | 70.20% |
| Thyroid receptor binding | + | 0.7004 | 70.04% |
| Glucocorticoid receptor binding | + | 0.6830 | 68.30% |
| Aromatase binding | - | 0.7807 | 78.07% |
| PPAR gamma | + | 0.6766 | 67.66% |
| Honey bee toxicity | - | 0.9502 | 95.02% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.8300 | 83.00% |
| Fish aquatic toxicity | - | 0.3799 | 37.99% |
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 |
|---|---|---|---|---|
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.92% | 86.33% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 91.72% | 86.92% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.74% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.03% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.03% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.01% | 91.11% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 82.55% | 93.81% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.60% | 92.88% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 80.63% | 90.20% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| PubChem | 121434312 |
| LOTUS | LTS0258127 |
| wikiData | Q77420265 |