IMPPAT Phytochemical information: 
Methionine sulfoxide
Methionine sulfoxide
Summary

SMILES: CS(=O)CCC(C(=O)O)N
InChI: InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)
InChIKey: QEFRNWWLZKMPFJ-UHFFFAOYSA-N
DeepSMILES: CS=O)CCCC=O)O))N
Functional groups: CC(=O)O; CN; CS(C)=O
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: Aminoacids
Synonymous chemical names:
methionine sulphoxide
External chemical identifiers:
CID:847; ChEBI:49033; FDASRS:O74B4F6OYL; SureChEMBL:SCHEMBL995666; MolPort-000-156-735
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Methionine sulfoxide
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 165.21
Log P RDKit -0.83
Topological polar surface area (Å2) RDKit 80.39
Number of hydrogen bond acceptors RDKit 3
Number of hydrogen bond donors RDKit 2
Number of carbon atoms RDKit 5
Number of heavy atoms RDKit 10
Number of heteroatoms RDKit 5
Number of nitrogen atoms RDKit 1
Number of sulfur atoms RDKit 1
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 1
Number of sp3 hybridized carbon atoms RDKit 4
Shape complexity RDKit 0.8
Number of rotatable bonds RDKit 4
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
Methionine sulfoxide
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 2
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 0.5693
Methionine sulfoxide
ADMET properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Highly soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -10.21
Number of PAINS structural alerts SwissADME 0.0
Number of Brenk structural alerts SwissADME 0.0
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
Methionine sulfoxide
Predicted human target proteins
Protein identifierHGNC symbolCombined score from STITCH database
ENSP00000241052CAT802
ENSP00000254878HRSP12795
ENSP00000259470CTSV800
ENSP00000261205SYT1800
ENSP00000263574701
ENSP00000268035IGF1R800
ENSP00000273047RAB5A917
ENSP00000284981APP938
ENSP00000313921MSRA986
ENSP00000315644TYMS936
ENSP00000347324MSRB3905
ENSP00000355084MSRB1817
ENSP00000365693MSRB2702
The human target proteins were predicted using STITCH, a database of Chemical-Protein interaction networks.