IMPPAT Phytochemical information: 
Octadecyl 2-(2-octadecoxy-2-oxoethyl)sulfanylacetate

Octadecyl 2-(2-octadecoxy-2-oxoethyl)sulfanylacetate
Summary

SMILES: CCCCCCCCCCCCCCCCCCOC(=O)CSCC(=O)OCCCCCCCCCCCCCCCCCC
InChI: InChI=1S/C40H78O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-43-39(41)37-45-38-40(42)44-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-38H2,1-2H3
InChIKey: GIZCSQLWVMDAOE-UHFFFAOYSA-N
DeepSMILES: CCCCCCCCCCCCCCCCCCOC=O)CSCC=O)OCCCCCCCCCCCCCCCCCC
Functional groups: COC(C)=O; CSC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organic acids and derivatives
ClassyFire Class: Carboxylic acids and derivatives
ClassyFire Subclass: Dicarboxylic acids and derivatives
NP Classifier Biosynthetic pathway: Fatty acids
NP Classifier Superclass: Fatty esters
NP Classifier Class: Wax monoesters
Synonymous chemical names:
dioctadecyl thiodiacetate
External chemical identifiers:
CID:CID_583260
Chemical structure download


Octadecyl 2-(2-octadecoxy-2-oxoethyl)sulfanylacetate
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 655.13
Log P RDKit 13.33
Topological polar surface area (Å2) RDKit 52.6
Number of hydrogen bond acceptors RDKit 5
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 40
Number of heavy atoms RDKit 45
Number of heteroatoms RDKit 5
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 2
Number of sp3 hybridized carbon atoms RDKit 38
Shape complexity RDKit 0.95
Number of rotatable bonds RDKit 40
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


Octadecyl 2-(2-octadecoxy-2-oxoethyl)sulfanylacetate
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 2
Lipinski’s rule of 5 filter RDKit Failed
Number of Ghose filter violations RDKit 4
Ghose filter RDKit Failed
Veber filter RDKit Bad
Pfizer 3/75 filter RDKit Bad
GSK 4/400 filter RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.0489624


Octadecyl 2-(2-octadecoxy-2-oxoethyl)sulfanylacetate
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.17
Solubility class [ESOL] SwissADME Insoluble
Solubility class [Silicos-IT] SwissADME Insoluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME Low
Log Kp (Skin permeation, cm/s) SwissADME 2.75
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 Yes