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5-[5-[(2-Hydroxy-4-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]-1-methylimidazol-2-yl]imino-3-methylimidazolidine-2,4-dione

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 5250da67-afc0-4370-b34c-3b8595c38506
Taxonomy Benzenoids > Phenols > Methoxyphenols
IUPAC Name 5-[5-[(2-hydroxy-4-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]-1-methylimidazol-2-yl]imino-3-methylimidazolidine-2,4-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C24H25N5O5/c1-28-19(12-15-7-10-17(34-4)13-20(15)30)18(11-14-5-8-16(33-3)9-6-14)25-23(28)26-21-22(31)29(2)24(32)27-21/h5-10,13,30H,11-12H2,1-4H3,(H,25,26,27,32)
InChI Key PMFYDAUHYZYYJM-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C24H25N5O5
Molecular Weight 463.50 g/mol
Exact Mass 463.18556891 g/mol
Topological Polar Surface Area (TPSA) 118.00 Ų
XlogP 3.00
Atomic LogP (AlogP) 2.54
H-Bond Acceptor 8
H-Bond Donor 2
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 5-[5-[(2-Hydroxy-4-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]-1-methylimidazol-2-yl]imino-3-methylimidazolidine-2,4-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9461 94.61%
Caco-2 - 0.7751 77.51%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.5793 57.93%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8865 88.65%
OATP1B3 inhibitior + 0.9295 92.95%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9732 97.32%
P-glycoprotein inhibitior + 0.7439 74.39%
P-glycoprotein substrate - 0.5056 50.56%
CYP3A4 substrate + 0.6342 63.42%
CYP2C9 substrate - 0.7887 78.87%
CYP2D6 substrate - 0.8614 86.14%
CYP3A4 inhibition - 0.7347 73.47%
CYP2C9 inhibition - 0.7482 74.82%
CYP2C19 inhibition - 0.7763 77.63%
CYP2D6 inhibition - 0.8748 87.48%
CYP1A2 inhibition - 0.8331 83.31%
CYP2C8 inhibition + 0.6562 65.62%
CYP inhibitory promiscuity - 0.9148 91.48%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.7600 76.00%
Carcinogenicity (trinary) Non-required 0.5855 58.55%
Eye corrosion - 0.9868 98.68%
Eye irritation - 0.9529 95.29%
Skin irritation - 0.7804 78.04%
Skin corrosion - 0.9444 94.44%
Ames mutagenesis + 0.5563 55.63%
Human Ether-a-go-go-Related Gene inhibition - 0.5599 55.99%
Micronuclear + 0.8700 87.00%
Hepatotoxicity - 0.5586 55.86%
skin sensitisation - 0.8823 88.23%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.5597 55.97%
Acute Oral Toxicity (c) III 0.6713 67.13%
Estrogen receptor binding + 0.8714 87.14%
Androgen receptor binding + 0.7269 72.69%
Thyroid receptor binding + 0.7900 79.00%
Glucocorticoid receptor binding + 0.7560 75.60%
Aromatase binding + 0.6602 66.02%
PPAR gamma + 0.8549 85.49%
Honey bee toxicity - 0.8094 80.94%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.9313 93.13%

Targets

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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 98.79% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.24% 91.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 98.09% 94.00%
CHEMBL2581 P07339 Cathepsin D 97.45% 98.95%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 96.48% 99.15%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.83% 95.56%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 94.56% 95.50%
CHEMBL4208 P20618 Proteasome component C5 93.99% 90.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.19% 86.33%
CHEMBL2535 P11166 Glucose transporter 93.13% 98.75%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.66% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.81% 85.14%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 89.48% 93.40%
CHEMBL3192 Q9BY41 Histone deacetylase 8 88.12% 93.99%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.29% 99.17%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 87.11% 86.92%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 84.27% 95.53%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 83.05% 93.10%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.83% 92.62%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.35% 96.95%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.19% 96.77%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 81.43% 92.68%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.39% 95.89%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 80.94% 96.09%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 80.06% 93.65%

Plants that contains it

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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.
There are no matching plants.

Cross-Links

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PubChem 162953827
LOTUS LTS0189131
wikiData Q105211440