IMPPAT Phytochemical information: 
Aminoethylcysteine ketimine decarboxylated dimer

Aminoethylcysteine ketimine decarboxylated dimer
Summary

SMILES: O=C1C2=C(C3N1CCSC3)SCCN2
InChI: InChI=1S/C9H12N2OS2/c12-9-7-8(14-3-1-10-7)6-5-13-4-2-11(6)9/h6,10H,1-5H2
InChIKey: AAFINAHKSLUCFK-UHFFFAOYSA-N
DeepSMILES: O=CC=CCN5CCSC6))))))SCCN6
Scaffold Graph/Node/Bond level: O=C1C2=C(SCCN2)C2CSCCN12
Scaffold Graph/Node level: OC1C2NCCSC2C2CSCCN12
Scaffold Graph level: CC1C2CCCCC2C2CCCCC12
Functional groups: CN1CC2=C(NCCS2)C1=O; CSC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organic acids and derivatives
ClassyFire Class: Carboxylic acids and derivatives
ClassyFire Subclass: Amino acids, peptides, and analogues
NP Classifier Biosynthetic pathway: Alkaloids
NP Classifier Superclass: Lysine alkaloids
Synonymous chemical names:
aminoethylcysteine ketimine decarboxylated dimer
External chemical identifiers:
CID:CID_6425567; SureChEMBL:SCHEMBL4155225
Chemical structure download


Aminoethylcysteine ketimine decarboxylated dimer
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 228.34
Log P RDKit 0.49
Topological polar surface area (Å2) RDKit 32.34
Number of hydrogen bond acceptors RDKit 4
Number of hydrogen bond donors RDKit 1
Number of carbon atoms RDKit 9
Number of heavy atoms RDKit 14
Number of heteroatoms RDKit 5
Number of nitrogen atoms RDKit 2
Number of sulfur atoms RDKit 2
Number of chiral carbon atoms RDKit 1
Stereochemical complexity RDKit 0.11
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 3
Number of sp3 hybridized carbon atoms RDKit 6
Shape complexity RDKit 0.67
Number of rotatable bonds RDKit 0
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 3
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 1
Number of saturated rings RDKit 1
Number of Smallest Set of Smallest Rings (SSSR) RDKit 3


Aminoethylcysteine ketimine decarboxylated dimer
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 filter RDKit Passed
Number of Ghose filter violations RDKit 0
Ghose filter RDKit Passed
Veber filter RDKit Good
Pfizer 3/75 filter RDKit Bad
GSK 4/400 filter RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.653955


Aminoethylcysteine ketimine decarboxylated dimer
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 -7.35
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 0
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME Yes