3,3-Dimethyl-1-(4,4,4-trichloro-3-methylbutanoyl)-5-(3,3,3-trichloro-2-methylpropyl)pyrrolidine-2,4-dione
| Internal ID | bbb101ed-9417-456f-beab-a580c84ca9fe |
| Taxonomy | Organoheterocyclic compounds > Pyrrolidines > N-acylpyrrolidines |
| IUPAC Name | 3,3-dimethyl-1-(4,4,4-trichloro-3-methylbutanoyl)-5-(3,3,3-trichloro-2-methylpropyl)pyrrolidine-2,4-dione |
| SMILES (Canonical) | CC(CC1C(=O)C(C(=O)N1C(=O)CC(C)C(Cl)(Cl)Cl)(C)C)C(Cl)(Cl)Cl |
| SMILES (Isomeric) | CC(CC1C(=O)C(C(=O)N1C(=O)CC(C)C(Cl)(Cl)Cl)(C)C)C(Cl)(Cl)Cl |
| InChI | InChI=1S/C15H19Cl6NO3/c1-7(14(16,17)18)5-9-11(24)13(3,4)12(25)22(9)10(23)6-8(2)15(19,20)21/h7-9H,5-6H2,1-4H3 |
| InChI Key | NWMDRGHUAJWWKA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H19Cl6NO3 |
| Molecular Weight | 474.00 g/mol |
| Exact Mass | 472.946660 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 5.80 |
| Atomic LogP (AlogP) | 5.11 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9829 | 98.29% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6714 | 67.14% |
| OATP2B1 inhibitior | - | 0.8546 | 85.46% |
| OATP1B1 inhibitior | + | 0.8667 | 86.67% |
| OATP1B3 inhibitior | + | 0.9385 | 93.85% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.7335 | 73.35% |
| P-glycoprotein inhibitior | - | 0.7385 | 73.85% |
| P-glycoprotein substrate | - | 0.8265 | 82.65% |
| CYP3A4 substrate | + | 0.5504 | 55.04% |
| CYP2C9 substrate | - | 0.7979 | 79.79% |
| CYP2D6 substrate | - | 0.8531 | 85.31% |
| CYP3A4 inhibition | - | 0.7608 | 76.08% |
| CYP2C9 inhibition | - | 0.7523 | 75.23% |
| CYP2C19 inhibition | + | 0.5249 | 52.49% |
| CYP2D6 inhibition | - | 0.8669 | 86.69% |
| CYP1A2 inhibition | - | 0.8376 | 83.76% |
| CYP2C8 inhibition | - | 0.9185 | 91.85% |
| CYP inhibitory promiscuity | - | 0.7165 | 71.65% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6600 | 66.00% |
| Carcinogenicity (trinary) | Non-required | 0.6028 | 60.28% |
| Eye corrosion | - | 0.9454 | 94.54% |
| Eye irritation | - | 0.9394 | 93.94% |
| Skin irritation | - | 0.7559 | 75.59% |
| Skin corrosion | - | 0.6885 | 68.85% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6682 | 66.82% |
| Micronuclear | - | 0.6200 | 62.00% |
| Hepatotoxicity | + | 0.7668 | 76.68% |
| skin sensitisation | - | 0.8095 | 80.95% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.5444 | 54.44% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.7861 | 78.61% |
| Acute Oral Toxicity (c) | III | 0.6047 | 60.47% |
| Estrogen receptor binding | + | 0.7031 | 70.31% |
| Androgen receptor binding | + | 0.5839 | 58.39% |
| Thyroid receptor binding | + | 0.7127 | 71.27% |
| Glucocorticoid receptor binding | + | 0.6330 | 63.30% |
| Aromatase binding | - | 0.5155 | 51.55% |
| PPAR gamma | + | 0.6749 | 67.49% |
| Honey bee toxicity | - | 0.8760 | 87.60% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5952 | 59.52% |
| Fish aquatic toxicity | - | 0.5000 | 50.00% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.77% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.70% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.48% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.54% | 94.45% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 90.34% | 83.82% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.53% | 82.69% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.41% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.73% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.67% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.26% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.00% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 73837846 |
| LOTUS | LTS0121458 |
| wikiData | Q105186684 |