2,6-Dichloro-4'-biphenylol
| Internal ID | eb3d024a-3f1b-4b27-80fb-f1e6a1b8f518 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Biphenyls and derivatives > Chlorinated biphenyls > Polychlorinated biphenyls |
| IUPAC Name | 4-(2,6-dichlorophenyl)phenol |
| SMILES (Canonical) | C1=CC(=C(C(=C1)Cl)C2=CC=C(C=C2)O)Cl |
| SMILES (Isomeric) | C1=CC(=C(C(=C1)Cl)C2=CC=C(C=C2)O)Cl |
| InChI | InChI=1S/C12H8Cl2O/c13-10-2-1-3-11(14)12(10)8-4-6-9(15)7-5-8/h1-7,15H |
| InChI Key | WJZSSXLAIVPJLA-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C12H8Cl2O |
| Molecular Weight | 239.09 g/mol |
| Exact Mass | 237.9952203 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 4.37 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| 4-(2,6-dichlorophenyl)phenol |
| 79881-33-7 |
| FF8K1OFR5M |
| 2',6'-Dichloro-(1,1'-biphenyl)-4-ol |
| (1,1'-Biphenyl)-4-ol, 2',6'-dichloro- |
| C14192 |
| AC1L4IAY |
| UNII-FF8K1OFR5M |
| 2',6'-dichlorobiphenyl-4-ol |
| CHEBI:34248 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9974 | 99.74% |
| Caco-2 | + | 0.8732 | 87.32% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.9083 | 90.83% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8857 | 88.57% |
| OATP1B3 inhibitior | + | 0.8801 | 88.01% |
| MATE1 inhibitior | + | 0.5600 | 56.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.4872 | 48.72% |
| P-glycoprotein inhibitior | - | 0.9712 | 97.12% |
| P-glycoprotein substrate | - | 0.9899 | 98.99% |
| CYP3A4 substrate | - | 0.5882 | 58.82% |
| CYP2C9 substrate | - | 0.7801 | 78.01% |
| CYP2D6 substrate | - | 0.6792 | 67.92% |
| CYP3A4 inhibition | - | 0.9235 | 92.35% |
| CYP2C9 inhibition | + | 0.8099 | 80.99% |
| CYP2C19 inhibition | + | 0.8730 | 87.30% |
| CYP2D6 inhibition | - | 0.9118 | 91.18% |
| CYP1A2 inhibition | + | 0.9377 | 93.77% |
| CYP2C8 inhibition | + | 0.8370 | 83.70% |
| CYP inhibitory promiscuity | + | 0.7373 | 73.73% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.5219 | 52.19% |
| Carcinogenicity (trinary) | Non-required | 0.5783 | 57.83% |
| Eye corrosion | - | 0.7691 | 76.91% |
| Eye irritation | + | 0.9950 | 99.50% |
| Skin irritation | + | 0.8333 | 83.33% |
| Skin corrosion | - | 0.7301 | 73.01% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7996 | 79.96% |
| Micronuclear | - | 0.7518 | 75.18% |
| Hepatotoxicity | + | 0.7250 | 72.50% |
| skin sensitisation | + | 0.8405 | 84.05% |
| Respiratory toxicity | - | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | - | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.7590 | 75.90% |
| Acute Oral Toxicity (c) | III | 0.8347 | 83.47% |
| Estrogen receptor binding | + | 0.8698 | 86.98% |
| Androgen receptor binding | + | 0.6466 | 64.66% |
| Thyroid receptor binding | + | 0.8213 | 82.13% |
| Glucocorticoid receptor binding | + | 0.8483 | 84.83% |
| Aromatase binding | + | 0.7727 | 77.27% |
| PPAR gamma | + | 0.9164 | 91.64% |
| Honey bee toxicity | - | 0.9624 | 96.24% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.9000 | 90.00% |
| Fish aquatic toxicity | + | 0.9931 | 99.31% |
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 |
|---|---|---|---|---|
| CHEMBL242 | Q92731 | Estrogen receptor beta | 98.45% | 98.35% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 89.45% | 97.64% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.38% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.33% | 98.95% |
| CHEMBL2083 | P15090 | Fatty acid binding protein adipocyte | 88.42% | 95.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.73% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.00% | 86.33% |
| CHEMBL3227 | P41594 | Metabotropic glutamate receptor 5 | 86.76% | 96.42% |
| CHEMBL1944 | P08473 | Neprilysin | 84.94% | 92.63% |
| CHEMBL3553 | P29597 | Tyrosine-protein kinase TYK2 | 83.77% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.97% | 94.45% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.45% | 99.15% |
| CHEMBL4355 | O14976 | Serine/threonine-protein kinase GAK | 82.22% | 89.32% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 81.76% | 91.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.80% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 157586 |
| LOTUS | LTS0092381 |
| wikiData | Q27115940 |