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Ethosuximide

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 da993d9a-d008-4633-b6d9-0c4bcd5e32a9
Taxonomy Organoheterocyclic compounds > Pyrrolidines > Pyrrolidones > Pyrrolidine-2-ones
IUPAC Name 3-ethyl-3-methylpyrrolidine-2,5-dione
SMILES (Canonical) CCC1(CC(=O)NC1=O)C
SMILES (Isomeric) CCC1(CC(=O)NC1=O)C
InChI InChI=1S/C7H11NO2/c1-3-7(2)4-5(9)8-6(7)10/h3-4H2,1-2H3,(H,8,9,10)
InChI Key HAPOVYFOVVWLRS-UHFFFAOYSA-N
Popularity 3,796 references in papers

Physical and Chemical Properties

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Molecular Formula C7H11NO2
Molecular Weight 141.17 g/mol
Exact Mass 141.078978594 g/mol
Topological Polar Surface Area (TPSA) 46.20 Ų
XlogP 0.40
Atomic LogP (AlogP) 0.45
H-Bond Acceptor 2
H-Bond Donor 1
Rotatable Bonds 1

Synonyms

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77-67-8
Zarontin
Etosuximida
Ethosuxide
Pyknolepsinum
2-Ethyl-2-methylsuccinimide
Ethosuccimide
Ethosuccinimide
Atysmal
Emeside
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Ethosuximide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9971 99.71%
Caco-2 + 0.6941 69.41%
Blood Brain Barrier + 1.0000 100.00%
Human oral bioavailability + 0.9429 94.29%
Subcellular localzation Mitochondria 0.4734 47.34%
OATP2B1 inhibitior - 0.8513 85.13%
OATP1B1 inhibitior + 0.9479 94.79%
OATP1B3 inhibitior + 0.9480 94.80%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior - 0.8989 89.89%
P-glycoprotein inhibitior - 0.9875 98.75%
P-glycoprotein substrate - 0.9495 94.95%
CYP3A4 substrate - 0.6978 69.78%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8711 87.11%
CYP3A4 inhibition - 0.9276 92.76%
CYP2C9 inhibition - 0.9072 90.72%
CYP2C19 inhibition - 0.9025 90.25%
CYP2D6 inhibition - 0.9232 92.32%
CYP1A2 inhibition - 0.9242 92.42%
CYP2C8 inhibition - 0.9885 98.85%
CYP inhibitory promiscuity - 0.9300 93.00%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8000 80.00%
Carcinogenicity (trinary) Non-required 0.6145 61.45%
Eye corrosion - 0.9886 98.86%
Eye irritation - 0.7294 72.94%
Skin irritation - 0.7656 76.56%
Skin corrosion - 0.8425 84.25%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7982 79.82%
Micronuclear - 0.5200 52.00%
Hepatotoxicity - 0.7500 75.00%
skin sensitisation - 0.8301 83.01%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.6757 67.57%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity + 0.5962 59.62%
Acute Oral Toxicity (c) III 0.7739 77.39%
Estrogen receptor binding - 0.9380 93.80%
Androgen receptor binding - 0.8443 84.43%
Thyroid receptor binding - 0.8673 86.73%
Glucocorticoid receptor binding - 0.9501 95.01%
Aromatase binding - 0.8110 81.10%
PPAR gamma - 0.8615 86.15%
Honey bee toxicity - 0.9396 93.96%
Biodegradation + 0.7750 77.50%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity - 0.7363 73.63%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
CHEMBL5162 Q6W5P4 Neuropeptide S receptor 25118.9 nM
 Potency
 via CMAUP

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.71% 96.09%
CHEMBL2581 P07339 Cathepsin D 92.63% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.22% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.41% 94.45%
CHEMBL255 P29275 Adenosine A2b receptor 86.34% 98.59%
CHEMBL221 P23219 Cyclooxygenase-1 86.18% 90.17%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.18% 96.77%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.68% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 84.72% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.25% 97.09%

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.
Vincetoxicum hirsutum

Cross-Links

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PubChem 3291
NPASS NPC21142
ChEMBL CHEMBL696