1-(4,4-Dichloro-3-methylbutanoyl)-5-(3,3-dichloro-2-methylpropyl)-4-hydroxy-3,3-dimethylpyrrolidin-2-one
| Internal ID | dc96d501-bce9-438a-a8f7-c7cc9a36a2fd |
| Taxonomy | Organoheterocyclic compounds > Pyrrolidines > N-acylpyrrolidines |
| IUPAC Name | 1-(4,4-dichloro-3-methylbutanoyl)-5-(3,3-dichloro-2-methylpropyl)-4-hydroxy-3,3-dimethylpyrrolidin-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H23Cl4NO3/c1-7(12(16)17)5-9-11(22)15(3,4)14(23)20(9)10(21)6-8(2)13(18)19/h7-9,11-13,22H,5-6H2,1-4H3 |
| InChI Key | KSLNDMUDKLQWJA-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H23Cl4NO3 |
| Molecular Weight | 407.20 g/mol |
| Exact Mass | 407.040254 g/mol |
| Topological Polar Surface Area (TPSA) | 57.60 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 3.77 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9746 | 97.46% |
| Caco-2 | + | 0.5365 | 53.65% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7375 | 73.75% |
| OATP2B1 inhibitior | - | 0.8552 | 85.52% |
| OATP1B1 inhibitior | + | 0.9032 | 90.32% |
| OATP1B3 inhibitior | + | 0.9339 | 93.39% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.8927 | 89.27% |
| P-glycoprotein inhibitior | - | 0.7863 | 78.63% |
| P-glycoprotein substrate | - | 0.8061 | 80.61% |
| CYP3A4 substrate | + | 0.5300 | 53.00% |
| CYP2C9 substrate | - | 0.8038 | 80.38% |
| CYP2D6 substrate | - | 0.8388 | 83.88% |
| CYP3A4 inhibition | - | 0.8431 | 84.31% |
| CYP2C9 inhibition | - | 0.8222 | 82.22% |
| CYP2C19 inhibition | - | 0.6279 | 62.79% |
| CYP2D6 inhibition | - | 0.8854 | 88.54% |
| CYP1A2 inhibition | - | 0.8875 | 88.75% |
| CYP2C8 inhibition | - | 0.9412 | 94.12% |
| CYP inhibitory promiscuity | - | 0.8437 | 84.37% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.6800 | 68.00% |
| Carcinogenicity (trinary) | Non-required | 0.5866 | 58.66% |
| Eye corrosion | - | 0.9696 | 96.96% |
| Eye irritation | - | 0.9751 | 97.51% |
| Skin irritation | - | 0.7665 | 76.65% |
| Skin corrosion | - | 0.7943 | 79.43% |
| Ames mutagenesis | + | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6582 | 65.82% |
| Micronuclear | - | 0.5900 | 59.00% |
| Hepatotoxicity | + | 0.8000 | 80.00% |
| skin sensitisation | - | 0.8239 | 82.39% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.5222 | 52.22% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.7725 | 77.25% |
| Acute Oral Toxicity (c) | III | 0.6053 | 60.53% |
| Estrogen receptor binding | + | 0.6919 | 69.19% |
| Androgen receptor binding | - | 0.5381 | 53.81% |
| Thyroid receptor binding | + | 0.7244 | 72.44% |
| Glucocorticoid receptor binding | + | 0.6495 | 64.95% |
| Aromatase binding | - | 0.6116 | 61.16% |
| PPAR gamma | - | 0.5556 | 55.56% |
| Honey bee toxicity | - | 0.8461 | 84.61% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | - | 0.5224 | 52.24% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.47% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.27% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.06% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.34% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.01% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.60% | 91.11% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.19% | 96.47% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 83.98% | 89.05% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.50% | 90.71% |
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 | 74052040 |
| LOTUS | LTS0050218 |
| wikiData | Q105145480 |