1,3-Bis(3-phenoxyphenoxy)benzene
| Internal ID | 0c819a0e-41e5-4d3a-a3f3-d1776a7046fd |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Diphenylethers |
| IUPAC Name | 1,3-bis(3-phenoxyphenoxy)benzene |
| SMILES (Canonical) | C1=CC=C(C=C1)OC2=CC(=CC=C2)OC3=CC(=CC=C3)OC4=CC=CC(=C4)OC5=CC=CC=C5 |
| SMILES (Isomeric) | C1=CC=C(C=C1)OC2=CC(=CC=C2)OC3=CC(=CC=C3)OC4=CC=CC(=C4)OC5=CC=CC=C5 |
| InChI | InChI=1S/C30H22O4/c1-3-10-23(11-4-1)31-25-14-7-16-27(20-25)33-29-18-9-19-30(22-29)34-28-17-8-15-26(21-28)32-24-12-5-2-6-13-24/h1-22H |
| InChI Key | KOKDSALTQSQPDH-UHFFFAOYSA-N |
| Popularity | 20 references in papers |
| Molecular Formula | C30H22O4 |
| Molecular Weight | 446.50 g/mol |
| Exact Mass | 446.15180918 g/mol |
| Topological Polar Surface Area (TPSA) | 36.90 Ų |
| XlogP | 8.00 |
| Atomic LogP (AlogP) | 8.86 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 8 |
| m-Bis(m-phenoxyphenoxy)benzene |
| 2455-71-2 |
| Benzene, 1,3-bis(3-phenoxyphenoxy)- |
| m,m,m-5 F4 E |
| Benzene, m-bis(m-phenoxyphenoxy)- |
| 6IXO403NRU |
| NSC-57094 |
| EINECS 219-530-0 |
| NSC 57094 |
| NSC57094 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9950 | 99.50% |
| Caco-2 | - | 0.5599 | 55.99% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.8054 | 80.54% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9751 | 97.51% |
| OATP1B3 inhibitior | + | 0.9807 | 98.07% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.8318 | 83.18% |
| P-glycoprotein inhibitior | + | 0.7121 | 71.21% |
| P-glycoprotein substrate | - | 0.9943 | 99.43% |
| CYP3A4 substrate | - | 0.7434 | 74.34% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.6611 | 66.11% |
| CYP3A4 inhibition | - | 0.6511 | 65.11% |
| CYP2C9 inhibition | - | 0.6996 | 69.96% |
| CYP2C19 inhibition | + | 0.8174 | 81.74% |
| CYP2D6 inhibition | - | 0.9508 | 95.08% |
| CYP1A2 inhibition | + | 0.8982 | 89.82% |
| CYP2C8 inhibition | - | 0.7384 | 73.84% |
| CYP inhibitory promiscuity | + | 0.7829 | 78.29% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5888 | 58.88% |
| Carcinogenicity (trinary) | Warning | 0.4713 | 47.13% |
| Eye corrosion | - | 0.8829 | 88.29% |
| Eye irritation | + | 0.8034 | 80.34% |
| Skin irritation | - | 0.6236 | 62.36% |
| Skin corrosion | - | 0.9928 | 99.28% |
| Ames mutagenesis | - | 0.8700 | 87.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7643 | 76.43% |
| Micronuclear | - | 0.5900 | 59.00% |
| Hepatotoxicity | + | 0.7500 | 75.00% |
| skin sensitisation | - | 0.6192 | 61.92% |
| Respiratory toxicity | - | 0.9667 | 96.67% |
| Reproductive toxicity | - | 0.6778 | 67.78% |
| Mitochondrial toxicity | - | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.6929 | 69.29% |
| Acute Oral Toxicity (c) | III | 0.7547 | 75.47% |
| Estrogen receptor binding | + | 0.8646 | 86.46% |
| Androgen receptor binding | + | 0.6204 | 62.04% |
| Thyroid receptor binding | + | 0.7160 | 71.60% |
| Glucocorticoid receptor binding | + | 0.7560 | 75.60% |
| Aromatase binding | + | 0.7591 | 75.91% |
| PPAR gamma | + | 0.7498 | 74.98% |
| Honey bee toxicity | - | 0.7063 | 70.63% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | + | 0.9800 | 98.00% |
| Fish aquatic toxicity | + | 0.9591 | 95.91% |
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 |
|---|---|---|---|---|
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 92.58% | 94.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.94% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.43% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.91% | 91.11% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.68% | 99.15% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 81.70% | 92.67% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 81.19% | 93.81% |
| CHEMBL2146302 | O94925 | Glutaminase kidney isoform, mitochondrial | 80.12% | 100.00% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 80.05% | 94.23% |
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 | 75565 |
| LOTUS | LTS0091081 |
| wikiData | Q81990030 |