2-(4-Hydroxy-3,5-dinitrophenyl)-ethyl chloride
| Internal ID | 148a3484-021b-42ba-86fb-86d386eaed0b |
| Taxonomy | Benzenoids > Phenols > Nitrophenols > Dinitrophenols |
| IUPAC Name | 4-(2-chloroethyl)-2,6-dinitrophenol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C8H7ClN2O5/c9-2-1-5-3-6(10(13)14)8(12)7(4-5)11(15)16/h3-4,12H,1-2H2 |
| InChI Key | UVECJZMPFCYIGJ-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C8H7ClN2O5 |
| Molecular Weight | 246.60 g/mol |
| Exact Mass | 246.0043490 g/mol |
| Topological Polar Surface Area (TPSA) | 112.00 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 1.99 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| 2-(4-Hydroxy-3,5-dinitrophenyl)-ethyl chloride |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9334 | 93.34% |
| Caco-2 | - | 0.5594 | 55.94% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.7790 | 77.90% |
| OATP2B1 inhibitior | - | 0.8612 | 86.12% |
| OATP1B1 inhibitior | + | 0.6968 | 69.68% |
| OATP1B3 inhibitior | + | 0.9362 | 93.62% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.8564 | 85.64% |
| P-glycoprotein inhibitior | - | 0.9384 | 93.84% |
| P-glycoprotein substrate | - | 0.9617 | 96.17% |
| CYP3A4 substrate | - | 0.5196 | 51.96% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8157 | 81.57% |
| CYP3A4 inhibition | - | 0.7573 | 75.73% |
| CYP2C9 inhibition | + | 0.5111 | 51.11% |
| CYP2C19 inhibition | - | 0.6083 | 60.83% |
| CYP2D6 inhibition | - | 0.8455 | 84.55% |
| CYP1A2 inhibition | + | 0.7249 | 72.49% |
| CYP2C8 inhibition | - | 0.7409 | 74.09% |
| CYP inhibitory promiscuity | - | 0.7278 | 72.78% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.5451 | 54.51% |
| Carcinogenicity (trinary) | Non-required | 0.5674 | 56.74% |
| Eye corrosion | - | 0.9692 | 96.92% |
| Eye irritation | + | 0.8846 | 88.46% |
| Skin irritation | + | 0.5830 | 58.30% |
| Skin corrosion | - | 0.5560 | 55.60% |
| Ames mutagenesis | + | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8035 | 80.35% |
| Micronuclear | + | 0.9900 | 99.00% |
| Hepatotoxicity | + | 0.7875 | 78.75% |
| skin sensitisation | - | 0.5755 | 57.55% |
| Respiratory toxicity | - | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | - | 0.6583 | 65.83% |
| Nephrotoxicity | - | 0.5769 | 57.69% |
| Acute Oral Toxicity (c) | III | 0.4214 | 42.14% |
| Estrogen receptor binding | + | 0.5840 | 58.40% |
| Androgen receptor binding | + | 0.7415 | 74.15% |
| Thyroid receptor binding | + | 0.7970 | 79.70% |
| Glucocorticoid receptor binding | + | 0.7692 | 76.92% |
| Aromatase binding | - | 0.6709 | 67.09% |
| PPAR gamma | + | 0.7542 | 75.42% |
| Honey bee toxicity | - | 0.9371 | 93.71% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9246 | 92.46% |
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 | 92.90% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.91% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.35% | 94.73% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 88.08% | 93.81% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 87.37% | 86.92% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.49% | 91.11% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.43% | 89.34% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 83.68% | 83.57% |
| CHEMBL5905 | Q04828 | Aldo-keto reductase family 1 member C1 | 82.99% | 91.79% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.93% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.77% | 94.45% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.34% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 16724293 |
| LOTUS | LTS0154068 |
| wikiData | Q104198974 |