2,2'-Methylenebis(4-bromophenol)
| Internal ID | 6efc8c25-7b87-45d6-b161-3ed895751ba9 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Diphenylmethanes |
| IUPAC Name | 4-bromo-2-[(5-bromo-2-hydroxyphenyl)methyl]phenol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H10Br2O2/c14-10-1-3-12(16)8(6-10)5-9-7-11(15)2-4-13(9)17/h1-4,6-7,16-17H,5H2 |
| InChI Key | FGDRHERYMWECPV-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C13H10Br2O2 |
| Molecular Weight | 358.02 g/mol |
| Exact Mass | 357.90271 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 4.21 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| Phenol, 2,2'-methylenebis(4-bromo- |
| 2,2'-Methylenebis(4-bromophenol) |
| 4-bromo-2-[(5-bromo-2-hydroxyphenyl)methyl]phenol |
| BRN 3341019 |
| Bis(2-hydroxy-5-bromophenyl)methane |
| starbld0027462 |
| SCHEMBL68224 |
| CHEMBL252874 |
| DTXSID90229167 |
| AKOS030255082 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9937 | 99.37% |
| Caco-2 | + | 0.6546 | 65.46% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8893 | 88.93% |
| OATP2B1 inhibitior | - | 0.5673 | 56.73% |
| OATP1B1 inhibitior | + | 0.9493 | 94.93% |
| OATP1B3 inhibitior | - | 0.3777 | 37.77% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.6794 | 67.94% |
| P-glycoprotein inhibitior | - | 0.9518 | 95.18% |
| P-glycoprotein substrate | - | 0.9916 | 99.16% |
| CYP3A4 substrate | - | 0.7548 | 75.48% |
| CYP2C9 substrate | - | 0.8019 | 80.19% |
| CYP2D6 substrate | + | 0.4159 | 41.59% |
| CYP3A4 inhibition | - | 0.7252 | 72.52% |
| CYP2C9 inhibition | + | 0.9561 | 95.61% |
| CYP2C19 inhibition | + | 0.9417 | 94.17% |
| CYP2D6 inhibition | - | 0.8517 | 85.17% |
| CYP1A2 inhibition | + | 0.8639 | 86.39% |
| CYP2C8 inhibition | - | 0.7963 | 79.63% |
| CYP inhibitory promiscuity | + | 0.8539 | 85.39% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.5708 | 57.08% |
| Carcinogenicity (trinary) | Non-required | 0.5598 | 55.98% |
| Eye corrosion | - | 0.7570 | 75.70% |
| Eye irritation | + | 0.9829 | 98.29% |
| Skin irritation | + | 0.5349 | 53.49% |
| Skin corrosion | - | 0.9525 | 95.25% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5945 | 59.45% |
| Micronuclear | - | 0.5826 | 58.26% |
| Hepatotoxicity | + | 0.7750 | 77.50% |
| skin sensitisation | + | 0.8771 | 87.71% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | - | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.5805 | 58.05% |
| Acute Oral Toxicity (c) | III | 0.7283 | 72.83% |
| Estrogen receptor binding | + | 0.7320 | 73.20% |
| Androgen receptor binding | + | 0.6867 | 68.67% |
| Thyroid receptor binding | + | 0.6921 | 69.21% |
| Glucocorticoid receptor binding | + | 0.8366 | 83.66% |
| Aromatase binding | + | 0.8441 | 84.41% |
| PPAR gamma | + | 0.8607 | 86.07% |
| Honey bee toxicity | - | 0.9227 | 92.27% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9901 | 99.01% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.32% | 91.11% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.41% | 99.15% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 85.95% | 83.57% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 85.72% | 89.62% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.20% | 90.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.46% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.97% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.06% | 94.73% |
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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| There are no matching plants. |
| PubChem | 3061033 |
| LOTUS | LTS0242743 |
| wikiData | Q83109369 |