IMPPAT Phytochemical information: 
5-Ethylhydantoin

5-Ethylhydantoin
Summary

SMILES: CCC1NC(=O)NC1=O
InChI: InChI=1S/C5H8N2O2/c1-2-3-4(8)7-5(9)6-3/h3H,2H2,1H3,(H2,6,7,8,9)
InChIKey: RSBRXBZGVHQUJK-UHFFFAOYSA-N
DeepSMILES: CCCNC=O)NC5=O
Scaffold Graph/Node/Bond level: O=C1CNC(=O)N1
Scaffold Graph/Node level: OC1CNC(O)N1
Scaffold Graph level: CC1CCC(C)C1
Functional groups: O=C1CNC(=O)N1
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organoheterocyclic compounds
ClassyFire Class: Azolidines
ClassyFire Subclass: Imidazolidines
NP Classifier Biosynthetic pathway: Alkaloids
NP Classifier Superclass: Peptide alkaloids
NP Classifier Class: Simple diketopiperazine alkaloids
Synonymous chemical names:
5-ethyl-hydantoin
External chemical identifiers:
CID:CID_253217; SureChEMBL:SCHEMBL191784; MolPort-005-932-447
Chemical structure download


5-Ethylhydantoin
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 128.13
Log P RDKit -0.4
Topological polar surface area (Å2) RDKit 58.2
Number of hydrogen bond acceptors RDKit 2
Number of hydrogen bond donors RDKit 2
Number of carbon atoms RDKit 5
Number of heavy atoms RDKit 9
Number of heteroatoms RDKit 4
Number of nitrogen atoms RDKit 2
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 1
Stereochemical complexity RDKit 0.2
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 2
Number of sp3 hybridized carbon atoms RDKit 3
Shape complexity RDKit 0.6
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 1
Number of saturated rings RDKit 1
Number of Smallest Set of Smallest Rings (SSSR) RDKit 1


5-Ethylhydantoin
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 0.47


5-Ethylhydantoin
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 -7.39
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