2,4-Dichloro-6-(5-chloro-3-nitro-1H-pyrrol-2-yl)phenol
| Internal ID | 0c86e9ee-edcd-44da-a082-0cab56c1602e |
| Taxonomy | Organoheterocyclic compounds > Pyrroles > Substituted pyrroles > Phenylpyrroles |
| IUPAC Name | 2,4-dichloro-6-(5-chloro-3-nitro-1H-pyrrol-2-yl)phenol |
| SMILES (Canonical) | C1=C(C=C(C(=C1C2=C(C=C(N2)Cl)[N+](=O)[O-])O)Cl)Cl |
| SMILES (Isomeric) | C1=C(C=C(C(=C1C2=C(C=C(N2)Cl)[N+](=O)[O-])O)Cl)Cl |
| InChI | InChI=1S/C10H5Cl3N2O3/c11-4-1-5(10(16)6(12)2-4)9-7(15(17)18)3-8(13)14-9/h1-3,14,16H |
| InChI Key | SGEOBHBCFXDBHD-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C10H5Cl3N2O3 |
| Molecular Weight | 307.50 g/mol |
| Exact Mass | 305.936575 g/mol |
| Topological Polar Surface Area (TPSA) | 81.80 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 4.26 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| 2,4-Dichloro-6-(5-chloro-3-nitro-1H-pyrrol-2-yl)phenol |
| 87376-16-7 |
| DTXSID10236318 |
| Phenol, 2,4-dichloro-6-(5-chloro-3-nitro-1H-pyrrol-2-yl)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9790 | 97.90% |
| Caco-2 | - | 0.5402 | 54.02% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.7198 | 71.98% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7308 | 73.08% |
| OATP1B3 inhibitior | + | 0.9342 | 93.42% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.5902 | 59.02% |
| P-glycoprotein inhibitior | - | 0.9529 | 95.29% |
| P-glycoprotein substrate | - | 0.9646 | 96.46% |
| CYP3A4 substrate | + | 0.5529 | 55.29% |
| CYP2C9 substrate | - | 0.7957 | 79.57% |
| CYP2D6 substrate | - | 0.8593 | 85.93% |
| CYP3A4 inhibition | - | 0.6347 | 63.47% |
| CYP2C9 inhibition | + | 0.7508 | 75.08% |
| CYP2C19 inhibition | + | 0.6544 | 65.44% |
| CYP2D6 inhibition | - | 0.7823 | 78.23% |
| CYP1A2 inhibition | + | 0.8277 | 82.77% |
| CYP2C8 inhibition | - | 0.6928 | 69.28% |
| CYP inhibitory promiscuity | + | 0.9368 | 93.68% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.6331 | 63.31% |
| Carcinogenicity (trinary) | Non-required | 0.5072 | 50.72% |
| Eye corrosion | - | 0.9733 | 97.33% |
| Eye irritation | + | 0.5678 | 56.78% |
| Skin irritation | - | 0.6332 | 63.32% |
| Skin corrosion | - | 0.9316 | 93.16% |
| Ames mutagenesis | + | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7832 | 78.32% |
| Micronuclear | + | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.7375 | 73.75% |
| skin sensitisation | - | 0.5789 | 57.89% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.5620 | 56.20% |
| Estrogen receptor binding | + | 0.8119 | 81.19% |
| Androgen receptor binding | + | 0.7827 | 78.27% |
| Thyroid receptor binding | + | 0.6552 | 65.52% |
| Glucocorticoid receptor binding | + | 0.9218 | 92.18% |
| Aromatase binding | + | 0.6728 | 67.28% |
| PPAR gamma | + | 0.8182 | 81.82% |
| Honey bee toxicity | - | 0.9271 | 92.71% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9503 | 95.03% |
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 |
|---|---|---|---|---|
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 95.68% | 86.92% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.60% | 94.45% |
| CHEMBL2104 | Q99571 | P2X purinoceptor 4 | 92.03% | 97.50% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 91.55% | 97.21% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.25% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.12% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.41% | 95.56% |
| CHEMBL5905 | Q04828 | Aldo-keto reductase family 1 member C1 | 89.38% | 91.79% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.81% | 96.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.05% | 90.00% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 86.78% | 93.81% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.72% | 91.11% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 85.27% | 92.88% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.47% | 98.95% |
| CHEMBL1811 | P34995 | Prostanoid EP1 receptor | 84.03% | 95.71% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.19% | 96.21% |
| CHEMBL3194 | P02766 | Transthyretin | 81.78% | 90.71% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.43% | 90.17% |
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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| PubChem | 5487782 |
| LOTUS | LTS0233708 |
| wikiData | Q83118282 |