IMPPAT Phytochemical information: 
3-Ethyl-4-methyl-1H-pyrrole-2,5-dione

3-Ethyl-4-methyl-1H-pyrrole-2,5-dione
Summary

SMILES: CCC1=C(C)C(=O)NC1=O
InChI: InChI=1S/C7H9NO2/c1-3-5-4(2)6(9)8-7(5)10/h3H2,1-2H3,(H,8,9,10)
InChIKey: CUBICSJJYOPOIA-UHFFFAOYSA-N
DeepSMILES: CCC=CC)C=O)NC5=O
Scaffold Graph/Node/Bond level: O=C1C=CC(=O)N1
Scaffold Graph/Node level: OC1CCC(O)N1
Scaffold Graph level: CC1CCC(C)C1
Functional groups: CC1=C(C)C(=O)NC1=O
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organoheterocyclic compounds
ClassyFire Class: Pyrrolidines
ClassyFire Subclass: Pyrrolidones
NP Classifier Biosynthetic pathway: Alkaloids
Synonymous chemical names:
3-ethyl-4-methyl-1h-pyrrole-2,5- - dione, 3-ethyl-4-methyl-1h-pyrrole-2,5-dione (2-ethyl-3-methylmaleimide)
External chemical identifiers:
CID:CID_29995; ZINC:ZINC000005509277; FDASRS:S5G691PF96; SureChEMBL:SCHEMBL6239729
Chemical structure download


3-Ethyl-4-methyl-1H-pyrrole-2,5-dione
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 139.15
Log P RDKit 0.37
Topological polar surface area (Å2) RDKit 46.17
Number of hydrogen bond acceptors RDKit 2
Number of hydrogen bond donors RDKit 1
Number of carbon atoms RDKit 7
Number of heavy atoms RDKit 10
Number of heteroatoms RDKit 3
Number of nitrogen atoms RDKit 1
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 0
Stereochemical complexity RDKit 0
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 4
Number of sp3 hybridized carbon atoms RDKit 3
Shape complexity RDKit 0.43
Number of rotatable bonds RDKit 0
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 1
Number of aliphatic rings RDKit 1
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 1
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 0
Number of Smallest Set of Smallest Rings (SSSR) RDKit 1


3-Ethyl-4-methyl-1H-pyrrole-2,5-dione
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 RDKit Passed
Number of Ghose rule violations RDKit 3
Ghose rule RDKit Failed
Veber rule RDKit Good
Egan rule RDKit Good
GSK 4/400 rule RDKit Good
Pfizer 3/75 rule RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.53


3-Ethyl-4-methyl-1H-pyrrole-2,5-dione
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Very soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -6.81
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 1
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No