IMPPAT Phytochemical information: 
Ethylenimine quinone

Ethylenimine quinone
Summary

SMILES: O=C1C=C(N2CC2)C(=O)C=C1N1CC1
InChI: InChI=1S/C10H10N2O2/c13-9-6-8(12-3-4-12)10(14)5-7(9)11-1-2-11/h5-6H,1-4H2
InChIKey: RCWJMKCTHJPXJV-UHFFFAOYSA-N
DeepSMILES: O=CC=CNCC3)))C=O)C=C6NCC3
Scaffold Graph/Node/Bond level: O=C1C=C(N2CC2)C(=O)C=C1N1CC1
Scaffold Graph/Node level: OC1CC(N2CC2)C(O)CC1N1CC1
Scaffold Graph level: CC1CC(C2CC2)C(C)CC1C1CC1
Functional groups: O=C1C=C(N2CC2)C(=O)C=C1N1CC1
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organic oxygen compounds
ClassyFire Class: Organooxygen compounds
ClassyFire Subclass: Carbonyl compounds
NP Classifier Biosynthetic pathway: Alkaloids
NP Classifier Superclass: Lysine alkaloids
Synonymous chemical names:
quinone i
External chemical identifiers:
CID:CID_95715; ChEMBL:CHEMBL72536; ChEBI:CHEBI:19363; ZINC:ZINC000001661246; SureChEMBL:SCHEMBL1676679
Chemical structure download


Ethylenimine quinone
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 190.2
Log P RDKit -0.46
Topological polar surface area (Å2) RDKit 40.16
Number of hydrogen bond acceptors RDKit 4
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 10
Number of heavy atoms RDKit 14
Number of heteroatoms RDKit 4
Number of nitrogen atoms RDKit 2
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 6
Number of sp3 hybridized carbon atoms RDKit 4
Shape complexity RDKit 0.4
Number of rotatable bonds RDKit 2
Number of aliphatic carbocycles RDKit 1
Number of aliphatic heterocycles RDKit 2
Number of aliphatic rings RDKit 3
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 3
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 2
Number of saturated rings RDKit 2
Number of Smallest Set of Smallest Rings (SSSR) RDKit 3


Ethylenimine quinone
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 1
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 0.44


Ethylenimine quinone
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 Low
Log Kp (Skin permeation, cm/s) SwissADME -7.33
Number of PAINS structural alerts SwissADME 1
Number of Brenk structural alerts SwissADME 2
CYP1A2 inhibitor SwissADME Yes
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No