IMPPAT Phytochemical information: 
Homoglutathione
Homoglutathione
Summary

SMILES: SC[C@@H](C(=O)NCCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
InChI: InChI=1S/C11H19N3O6S/c12-6(11(19)20)1-2-8(15)14-7(5-21)10(18)13-4-3-9(16)17/h6-7,21H,1-5,12H2,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/t6-,7-/m0/s1
InChIKey: HKBNQXMLSMKLJV-BQBZGAKWSA-N
DeepSMILES: SC[C@@H]C=O)NCCC=O)O))))))NC=O)CC[C@@H]C=O)O))N
Functional groups: CS; CNC(C)=O; CC(=O)O; CC(=O)NC; CN
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organic acids and derivatives
ClassyFire Class: Peptidomimetics
ClassyFire Subclass: Hybrid peptides
NP Classifier Biosynthetic pathway: Amino acids and Peptides
NP Classifier Superclass: Small peptides
NP Classifier Class: Dipeptides
Synonymous chemical names:
homoglutathione
External chemical identifiers:
CID:CID_440380; ChEBI:CHEBI:17078; ZINC:ZINC000004096455; SureChEMBL:SCHEMBL2067187
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Homoglutathione
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 321.36
Log P RDKit -1.82
Topological polar surface area (Å2) RDKit 158.82
Number of hydrogen bond acceptors RDKit 6
Number of hydrogen bond donors RDKit 6
Number of carbon atoms RDKit 11
Number of heavy atoms RDKit 21
Number of heteroatoms RDKit 10
Number of nitrogen atoms RDKit 3
Number of sulfur atoms RDKit 1
Number of chiral carbon atoms RDKit 2
Stereochemical complexity RDKit 0.18
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 4
Number of sp3 hybridized carbon atoms RDKit 7
Shape complexity RDKit 0.64
Number of rotatable bonds RDKit 10
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 0
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 0
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 0
Homoglutathione
Drug-likeness
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 1
Lipinski’s rule of 5 filter RDKit Passed
Number of Ghose filter violations RDKit 1
Ghose filter RDKit Failed
Veber filter RDKit Good
Pfizer 3/75 filter RDKit Good
GSK 4/400 filter RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.258452
Homoglutathione
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.11
Solubility class [ESOL] SwissADME Highly soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME Low
Log Kp (Skin permeation, cm/s) SwissADME -11.52
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