IMPPAT Phytochemical information: 
Methyl 3-(methylthio)propionate

Methyl 3-(methylthio)propionate
Summary

SMILES: CSCCC(=O)OC
InChI: InChI=1S/C5H10O2S/c1-7-5(6)3-4-8-2/h3-4H2,1-2H3
InChIKey: DMMJVMYCBULSIS-UHFFFAOYSA-N
DeepSMILES: CSCCC=O)OC
Functional groups: CSC; COC(C)=O
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organic acids and derivatives
ClassyFire Class: Carboxylic acids and derivatives
ClassyFire Subclass: Carboxylic acid derivatives
NP Classifier Biosynthetic pathway: Fatty acids
NP Classifier Superclass: Fatty Acids and Conjugates
NP Classifier Class: Thia fatty acids
Synonymous chemical names:
2-methyl-3-methylthio-propanoate, methyl 3-(methylthio)propanoate, methyl 3-methylthiopropionate
External chemical identifiers:
CID:CID_61641; ChEMBL:CHEMBL119603; ChEBI:CHEBI:173552; ZINC:ZINC000001707856; FDASRS:28913SS9T9; SureChEMBL:SCHEMBL857398; MolPort-003-925-764
Chemical structure download


Methyl 3-(methylthio)propionate
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 134.2
Log P RDKit 0.91
Topological polar surface area (Å2) RDKit 26.3
Number of hydrogen bond acceptors RDKit 3
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 5
Number of heavy atoms RDKit 8
Number of heteroatoms RDKit 3
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 1
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 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


Methyl 3-(methylthio)propionate
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 3
Ghose filter RDKit Failed
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 0.536621


Methyl 3-(methylthio)propionate
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 Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -6.62
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 No