2,4-Dichlorophenyl 2,4-dichlorobenzoate
| Internal ID | 52ac7e93-559f-43c9-9441-6fab5f11e506 |
| Taxonomy | Phenylpropanoids and polyketides > Depsides and depsidones |
| IUPAC Name | (2,4-dichlorophenyl) 2,4-dichlorobenzoate |
| SMILES (Canonical) | C1=CC(=C(C=C1Cl)Cl)C(=O)OC2=C(C=C(C=C2)Cl)Cl |
| SMILES (Isomeric) | C1=CC(=C(C=C1Cl)Cl)C(=O)OC2=C(C=C(C=C2)Cl)Cl |
| InChI | InChI=1S/C13H6Cl4O2/c14-7-1-3-9(10(16)5-7)13(18)19-12-4-2-8(15)6-11(12)17/h1-6H |
| InChI Key | SAZLCOPORPECEL-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C13H6Cl4O2 |
| Molecular Weight | 336.00 g/mol |
| Exact Mass | 335.909240 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 6.00 |
| Atomic LogP (AlogP) | 5.52 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| AKOS000519714 |
| 2,4-dichlorophenyl 2,4-dichloro benzoate |
| SR-01000388786 |
| SR-01000388786-1 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.9165 | 91.65% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.9259 | 92.59% |
| OATP2B1 inhibitior | - | 0.8578 | 85.78% |
| OATP1B1 inhibitior | + | 0.9618 | 96.18% |
| OATP1B3 inhibitior | + | 0.9459 | 94.59% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9092 | 90.92% |
| P-glycoprotein inhibitior | - | 0.8075 | 80.75% |
| P-glycoprotein substrate | - | 0.9882 | 98.82% |
| CYP3A4 substrate | - | 0.5921 | 59.21% |
| CYP2C9 substrate | - | 0.7929 | 79.29% |
| CYP2D6 substrate | - | 0.8477 | 84.77% |
| CYP3A4 inhibition | - | 0.9471 | 94.71% |
| CYP2C9 inhibition | + | 0.6629 | 66.29% |
| CYP2C19 inhibition | + | 0.8770 | 87.70% |
| CYP2D6 inhibition | - | 0.9465 | 94.65% |
| CYP1A2 inhibition | + | 0.9262 | 92.62% |
| CYP2C8 inhibition | + | 0.4730 | 47.30% |
| CYP inhibitory promiscuity | + | 0.6085 | 60.85% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5810 | 58.10% |
| Carcinogenicity (trinary) | Non-required | 0.4726 | 47.26% |
| Eye corrosion | - | 0.7940 | 79.40% |
| Eye irritation | + | 0.9183 | 91.83% |
| Skin irritation | + | 0.5857 | 58.57% |
| Skin corrosion | - | 0.9672 | 96.72% |
| Ames mutagenesis | - | 0.8900 | 89.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4582 | 45.82% |
| Micronuclear | - | 0.6322 | 63.22% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | + | 0.8839 | 88.39% |
| Respiratory toxicity | - | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | - | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.7134 | 71.34% |
| Acute Oral Toxicity (c) | III | 0.7127 | 71.27% |
| Estrogen receptor binding | + | 0.9137 | 91.37% |
| Androgen receptor binding | + | 0.6467 | 64.67% |
| Thyroid receptor binding | + | 0.8299 | 82.99% |
| Glucocorticoid receptor binding | + | 0.8437 | 84.37% |
| Aromatase binding | + | 0.8102 | 81.02% |
| PPAR gamma | + | 0.8979 | 89.79% |
| Honey bee toxicity | - | 0.8619 | 86.19% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5173 | 51.73% |
| Fish aquatic toxicity | + | 0.9969 | 99.69% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.18% | 94.45% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 92.07% | 96.95% |
| CHEMBL3202 | P48147 | Prolyl endopeptidase | 91.59% | 90.65% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.92% | 90.00% |
| CHEMBL3194 | P02766 | Transthyretin | 89.38% | 90.71% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 89.28% | 86.92% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 89.04% | 90.24% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 88.93% | 97.21% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 88.39% | 92.29% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 87.45% | 95.78% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.45% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.43% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.12% | 96.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.81% | 95.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.80% | 94.00% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 83.01% | 93.81% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 81.29% | 85.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.54% | 96.61% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.26% | 91.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 3119453 |
| LOTUS | LTS0102026 |
| wikiData | Q105249253 |