IMPPAT Phytochemical information: 
Glutathione
Glutathione
Summary

SMILES: SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
InChI: InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1
InChIKey: RWSXRVCMGQZWBV-WDSKDSINSA-N
DeepSMILES: SC[C@@H]C=O)NCC=O)O)))))NC=O)CC[C@@H]C=O)O))N
Functional groups: CC(=O)NC; CC(=O)O; CN; CNC(C)=O; CS
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: Amino acids and Peptides
NP Classifier Superclass: Small peptides
NP Classifier Class: Tripeptides
Synonymous chemical names:
glutathione
External chemical identifiers:
CID:124886; ChEMBL:CHEMBL1543; ChEBI:16856; ZINC:ZINC000003830891; FDASRS:GAN16C9B8O; SureChEMBL:SCHEMBL9167; MolPort-000-003-913
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Glutathione
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 0
Log P RDKit 0
Topological polar surface area (Å2) RDKit
Number of hydrogen bond acceptors RDKit
Number of hydrogen bond donors RDKit
Number of carbon atoms RDKit
Number of heavy atoms RDKit
Number of heteroatoms RDKit
Number of nitrogen atoms RDKit
Number of sulfur atoms RDKit
Number of chiral carbon atoms RDKit
Stereochemical complexity RDKit 0
Number of sp hybridized carbon atoms RDKit
Number of sp2 hybridized carbon atoms RDKit
Number of sp3 hybridized carbon atoms RDKit
Shape complexity RDKit
Number of rotatable bonds RDKit
Number of aliphatic carbocycles RDKit
Number of aliphatic heterocycles RDKit
Number of aliphatic rings RDKit
Number of aromatic carbocycles RDKit
Number of aromatic heterocycles RDKit
Number of aromatic rings RDKit
Total number of rings RDKit
Number of saturated carbocycles RDKit
Number of saturated heterocycles RDKit
Number of saturated rings RDKit
Number of Smallest Set of Smallest Rings (SSSR) RDKit
Glutathione
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 1
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 Bad
GSK 4/400 rule RDKit Good
Pfizer 3/75 rule RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.26
Glutathione
ADMET 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 -11.37
Number of PAINS structural alerts SwissADME 0.0
Number of Brenk structural alerts SwissADME 1.0
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No
Glutathione
Predicted human target proteins
Protein identifierHGNC symbolCombined score from STITCH database
ENSP00000010404MGST1983
ENSP00000206544SLC22A17700
ENSP00000211122GSTA3990
ENSP00000215780GSTT2908
ENSP00000216465GSTZ1992
ENSP00000216951GSS987
ENSP00000219070MMP2726
ENSP00000221130GSR999
ENSP00000229239GAPDH757
ENSP00000229416GCLC985
ENSP00000232003HRG795
ENSP00000233714LANCL1800
ENSP00000237858GLRX987
ENSP00000240618KLRK1800
ENSP00000241052CAT889
ENSP00000241337GSTM2983
ENSP00000242839ATP7B786
ENSP00000244709TREM1800
ENSP00000248553HSPB1909
ENSP00000248923GGT1924
ENSP00000248935GSTT1967
ENSP00000249042TST900
ENSP00000253577ABCB7740
ENSP00000256593GSTM5907
ENSP00000256594GSTM3909
ENSP00000260324SQRDL910
ENSP00000261267LYZ828
ENSP00000261755FAH917
ENSP00000263341IL1B733
ENSP00000265316ABCB6740
ENSP00000265498MGST2932
ENSP00000266971SUOX900
ENSP00000267082ITGB7800
ENSP00000269305TP53762
ENSP00000270142SOD1919
ENSP00000278742ST14838
ENSP00000283871HGD900
ENSP00000284562GSTA5914
ENSP00000285381CA3812
ENSP00000285930AKR1B1742
ENSP00000287820PPARG825
ENSP00000290349CBR1814
ENSP00000290765GSTT2B990
ENSP00000292147ETHE1800
ENSP00000292596LTC4S984
ENSP00000293761ALOX15900
ENSP00000295256HPGDS994
ENSP00000296522HPGD900
ENSP00000300177GREM1721
ENSP00000300738RRM1900
ENSP00000311469GSTM1984
ENSP00000315167ALOX12B900
ENSP00000315644TYMS814
ENSP00000318650GREM2795
ENSP00000325548CNDP2900
ENSP00000328570GLRX5850
ENSP00000330836GLRX3864
ENSP00000333873CIB1800
ENSP00000334145F3700
ENSP00000335620GSTA1991
ENSP00000338964GGT7900
ENSP00000340278PARK7733
ENSP00000342026PRDX6918
ENSP00000342098SPINT1800
ENSP00000342385PTGES979
ENSP00000344547PTMA700
ENSP00000345023GSTO2985
ENSP00000346103GPX4964
ENSP00000353770RRM2900
ENSP00000354581GPX6967
ENSP00000354677GPX7918
ENSP00000356022SOD2915
ENSP00000356308ULBP3800
ENSP00000356410GLRX2964
ENSP00000356694FASLG700
ENSP00000356859MGST3908
ENSP00000358460CLIC2800
ENSP00000358727GSTO1985
ENSP00000358851GSTM4900
ENSP00000358866FLNA800
ENSP00000359258GCLM930
ENSP00000359998GSTA4955
ENSP00000360688TXNDC12900
ENSP00000361405MMP9728
ENSP00000362463GLO1926
ENSP00000363512ALOX5913
ENSP00000363641TXN796
ENSP00000363804KLF4700
ENSP00000364934CLIC1819
ENSP00000365851BMI1700
ENSP00000365926RFK700
ENSP00000367992ESD916
ENSP00000369100PFKFB3819
ENSP00000369858ALOX5AP900
ENSP00000370571TH736
ENSP00000371554SOD3912
ENSP00000373477GPX3971
ENSP00000374265GPX2964
ENSP00000374353HAGHL800
ENSP00000376544CD79B795
ENSP00000376776DBH900
ENSP00000377192G6PD764
ENSP00000380252NFE2L2750
ENSP00000380514HAGH991
ENSP00000381340GGT5900
ENSP00000381607GSTP1985
ENSP00000382342ABCC1913
ENSP00000383365TXNRD2953
ENSP00000384273RELA722
ENSP00000384957F11800
ENSP00000385721GGT2915
ENSP00000389399TMCO3719
ENSP00000392398GPX5924
ENSP00000398698TNF796
ENSP00000407375GPX1964
ENSP00000420168GSTA2991
ENSP00000423822GPX8917
ENSP00000430031TXNRD3950
ENSP00000431049GSTK1991
ENSP00000434516TXNRD1956
ENSP00000458307GGT6900
The human target proteins were predicted using STITCH, a database of Chemical-Protein interaction networks.