5-[[1,4-Bis[(4-hydroxyphenyl)methyl]imidazol-2-yl]amino]-3-methylimidazolidine-2,4-dione
| Internal ID | f93cd535-64af-4304-9867-f9a4740483fe |
| Taxonomy | Organoheterocyclic compounds > Azolidines > Imidazolidines > Hydantoins |
| IUPAC Name | 5-[[1,4-bis[(4-hydroxyphenyl)methyl]imidazol-2-yl]amino]-3-methylimidazolidine-2,4-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H21N5O4/c1-25-19(29)18(24-21(25)30)23-20-22-15(10-13-2-6-16(27)7-3-13)12-26(20)11-14-4-8-17(28)9-5-14/h2-9,12,18,27-28H,10-11H2,1H3,(H,22,23)(H,24,30) |
| InChI Key | AUEJLAJKCWBQPK-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C21H21N5O4 |
| Molecular Weight | 407.40 g/mol |
| Exact Mass | 407.15935417 g/mol |
| Topological Polar Surface Area (TPSA) | 120.00 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 1.85 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 5-[[1,4-Bis[(4-hydroxyphenyl)methyl]imidazol-2-yl]amino]-3-methylimidazolidine-2,4-dione](https://plantaedb.com/storage/docs/compounds/2023/11/5-14-bis4-hydroxyphenylmethylimidazol-2-ylamino-3-methylimidazolidine-24-dione.jpg "2D Structure of 5-[[1,4-Bis[(4-hydroxyphenyl)methyl]imidazol-2-yl]amino]-3-methylimidazolidine-2,4-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9397 | 93.97% |
| Caco-2 | - | 0.7532 | 75.32% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7597 | 75.97% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8453 | 84.53% |
| OATP1B3 inhibitior | + | 0.9378 | 93.78% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9149 | 91.49% |
| BSEP inhibitior | + | 0.9030 | 90.30% |
| P-glycoprotein inhibitior | - | 0.4697 | 46.97% |
| P-glycoprotein substrate | + | 0.6195 | 61.95% |
| CYP3A4 substrate | + | 0.5978 | 59.78% |
| CYP2C9 substrate | - | 0.6000 | 60.00% |
| CYP2D6 substrate | - | 0.8708 | 87.08% |
| CYP3A4 inhibition | - | 0.8427 | 84.27% |
| CYP2C9 inhibition | - | 0.6896 | 68.96% |
| CYP2C19 inhibition | - | 0.7469 | 74.69% |
| CYP2D6 inhibition | - | 0.9225 | 92.25% |
| CYP1A2 inhibition | - | 0.9459 | 94.59% |
| CYP2C8 inhibition | - | 0.8272 | 82.72% |
| CYP inhibitory promiscuity | - | 0.9031 | 90.31% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.5798 | 57.98% |
| Eye corrosion | - | 0.9891 | 98.91% |
| Eye irritation | - | 0.9792 | 97.92% |
| Skin irritation | - | 0.7727 | 77.27% |
| Skin corrosion | - | 0.9521 | 95.21% |
| Ames mutagenesis | - | 0.5391 | 53.91% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4547 | 45.47% |
| Micronuclear | + | 0.9700 | 97.00% |
| Hepatotoxicity | + | 0.6792 | 67.92% |
| skin sensitisation | - | 0.8779 | 87.79% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.7116 | 71.16% |
| Estrogen receptor binding | + | 0.6448 | 64.48% |
| Androgen receptor binding | + | 0.7595 | 75.95% |
| Thyroid receptor binding | + | 0.7006 | 70.06% |
| Glucocorticoid receptor binding | + | 0.6876 | 68.76% |
| Aromatase binding | + | 0.7465 | 74.65% |
| PPAR gamma | + | 0.7577 | 75.77% |
| Honey bee toxicity | - | 0.8539 | 85.39% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.7480 | 74.80% |
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 | 97.90% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.66% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.78% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.17% | 90.71% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 91.07% | 93.10% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.57% | 85.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.93% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.50% | 95.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 88.46% | 90.08% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 87.63% | 85.00% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 87.21% | 92.29% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.55% | 90.00% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 85.87% | 85.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.98% | 95.89% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 83.59% | 90.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.22% | 91.11% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.15% | 96.77% |
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 | 101227480 |
| LOTUS | LTS0016996 |
| wikiData | Q104918878 |