1-Hydroxy-3-(4-hydroxyphenyl)-4-(2-methylpropyl)pyrrolidine-2,5-dione
| Internal ID | a6c27f3a-98f4-47fa-a698-63751f467c06 |
| Taxonomy | Organoheterocyclic compounds > Pyrrolidines > Phenylpyrrolidines |
| IUPAC Name | 1-hydroxy-3-(4-hydroxyphenyl)-4-(2-methylpropyl)pyrrolidine-2,5-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H17NO4/c1-8(2)7-11-12(14(18)15(19)13(11)17)9-3-5-10(16)6-4-9/h3-6,8,11-12,16,19H,7H2,1-2H3 |
| InChI Key | MHPDCPMZYWJSJJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H17NO4 |
| Molecular Weight | 263.29 g/mol |
| Exact Mass | 263.11575802 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 1.90 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8583 | 85.83% |
| Caco-2 | + | 0.6364 | 63.64% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7380 | 73.80% |
| OATP2B1 inhibitior | - | 0.8612 | 86.12% |
| OATP1B1 inhibitior | + | 0.8419 | 84.19% |
| OATP1B3 inhibitior | + | 0.9350 | 93.50% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.8582 | 85.82% |
| P-glycoprotein inhibitior | - | 0.9546 | 95.46% |
| P-glycoprotein substrate | - | 0.8747 | 87.47% |
| CYP3A4 substrate | - | 0.5883 | 58.83% |
| CYP2C9 substrate | + | 0.6084 | 60.84% |
| CYP2D6 substrate | - | 0.8019 | 80.19% |
| CYP3A4 inhibition | - | 0.9035 | 90.35% |
| CYP2C9 inhibition | - | 0.7657 | 76.57% |
| CYP2C19 inhibition | - | 0.8322 | 83.22% |
| CYP2D6 inhibition | - | 0.8824 | 88.24% |
| CYP1A2 inhibition | - | 0.8035 | 80.35% |
| CYP2C8 inhibition | - | 0.8578 | 85.78% |
| CYP inhibitory promiscuity | - | 0.8486 | 84.86% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7011 | 70.11% |
| Carcinogenicity (trinary) | Non-required | 0.5104 | 51.04% |
| Eye corrosion | - | 0.9792 | 97.92% |
| Eye irritation | - | 0.8492 | 84.92% |
| Skin irritation | - | 0.7676 | 76.76% |
| Skin corrosion | - | 0.9176 | 91.76% |
| Ames mutagenesis | - | 0.7482 | 74.82% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6579 | 65.79% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.6783 | 67.83% |
| skin sensitisation | - | 0.8442 | 84.42% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.6701 | 67.01% |
| Nephrotoxicity | + | 0.5704 | 57.04% |
| Acute Oral Toxicity (c) | III | 0.6359 | 63.59% |
| Estrogen receptor binding | + | 0.5963 | 59.63% |
| Androgen receptor binding | + | 0.8148 | 81.48% |
| Thyroid receptor binding | + | 0.5397 | 53.97% |
| Glucocorticoid receptor binding | - | 0.5230 | 52.30% |
| Aromatase binding | - | 0.6315 | 63.15% |
| PPAR gamma | - | 0.5599 | 55.99% |
| Honey bee toxicity | - | 0.9430 | 94.30% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9026 | 90.26% |
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 | 96.55% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.55% | 96.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.64% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.16% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.91% | 91.11% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 85.68% | 90.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.68% | 97.09% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 84.31% | 85.11% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 82.77% | 89.67% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.74% | 85.14% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.54% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.28% | 86.33% |
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| PubChem | 67049080 |
| LOTUS | LTS0128661 |
| wikiData | Q104171697 |