5-(3,3-Dichloro-2-methylpropyl)-4-hydroxy-3,3-dimethyl-1-(4,4,4-trichloro-3-methylbutanoyl)pyrrolidin-2-one
| Internal ID | 50d123d8-b9fd-43ed-b5cc-01a1f58b7dc2 |
| Taxonomy | Organoheterocyclic compounds > Pyrrolidines > N-acylpyrrolidines |
| IUPAC Name | 5-(3,3-dichloro-2-methylpropyl)-4-hydroxy-3,3-dimethyl-1-(4,4,4-trichloro-3-methylbutanoyl)pyrrolidin-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H22Cl5NO3/c1-7(12(16)17)5-9-11(23)14(3,4)13(24)21(9)10(22)6-8(2)15(18,19)20/h7-9,11-12,23H,5-6H2,1-4H3 |
| InChI Key | WPKBEZAKAOZZQJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H22Cl5NO3 |
| Molecular Weight | 441.60 g/mol |
| Exact Mass | 441.001282 g/mol |
| Topological Polar Surface Area (TPSA) | 57.60 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 4.34 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9815 | 98.15% |
| Caco-2 | + | 0.5297 | 52.97% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7398 | 73.98% |
| OATP2B1 inhibitior | - | 0.8555 | 85.55% |
| OATP1B1 inhibitior | + | 0.8952 | 89.52% |
| OATP1B3 inhibitior | + | 0.9345 | 93.45% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.8767 | 87.67% |
| P-glycoprotein inhibitior | - | 0.7964 | 79.64% |
| P-glycoprotein substrate | - | 0.7128 | 71.28% |
| CYP3A4 substrate | + | 0.5700 | 57.00% |
| CYP2C9 substrate | - | 0.8038 | 80.38% |
| CYP2D6 substrate | - | 0.8388 | 83.88% |
| CYP3A4 inhibition | - | 0.8039 | 80.39% |
| CYP2C9 inhibition | - | 0.8140 | 81.40% |
| CYP2C19 inhibition | - | 0.5875 | 58.75% |
| CYP2D6 inhibition | - | 0.8943 | 89.43% |
| CYP1A2 inhibition | - | 0.8827 | 88.27% |
| CYP2C8 inhibition | - | 0.8750 | 87.50% |
| CYP inhibitory promiscuity | - | 0.8342 | 83.42% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.6900 | 69.00% |
| Carcinogenicity (trinary) | Non-required | 0.5932 | 59.32% |
| Eye corrosion | - | 0.9685 | 96.85% |
| Eye irritation | - | 0.9764 | 97.64% |
| Skin irritation | - | 0.7625 | 76.25% |
| Skin corrosion | - | 0.8045 | 80.45% |
| Ames mutagenesis | + | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5302 | 53.02% |
| Micronuclear | - | 0.5600 | 56.00% |
| Hepatotoxicity | + | 0.7750 | 77.50% |
| skin sensitisation | - | 0.8299 | 82.99% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | - | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | + | 0.7646 | 76.46% |
| Acute Oral Toxicity (c) | III | 0.6067 | 60.67% |
| Estrogen receptor binding | + | 0.6952 | 69.52% |
| Androgen receptor binding | - | 0.5086 | 50.86% |
| Thyroid receptor binding | + | 0.7106 | 71.06% |
| Glucocorticoid receptor binding | + | 0.6873 | 68.73% |
| Aromatase binding | - | 0.5382 | 53.82% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.7648 | 76.48% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | - | 0.4415 | 44.15% |
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 | 96.97% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.14% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.14% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.98% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.54% | 94.45% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 87.02% | 89.05% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.31% | 96.47% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.44% | 91.11% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.88% | 89.34% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.28% | 90.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.38% | 90.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.81% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.96% | 95.56% |
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| PubChem | 73837848 |
| LOTUS | LTS0119952 |
| wikiData | Q105309997 |