IMPPAT Phytochemical information: 
Sulfurous acid, pentadecyl pentyl ester

Sulfurous acid, pentadecyl pentyl ester
Summary

SMILES: CCCCCCCCCCCCCCCOS(=O)OCCCCC
InChI: InChI=1S/C20H42O3S/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-20-23-24(21)22-19-17-6-4-2/h3-20H2,1-2H3
InChIKey: LPLKYFRPDNIOEL-UHFFFAOYSA-N
DeepSMILES: CCCCCCCCCCCCCCCOS=O)OCCCCC
Functional groups: COS(=O)OC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organic oxygen compounds
ClassyFire Class: Organooxygen compounds
NP Classifier Biosynthetic pathway: Fatty acids
Synonymous chemical names:
Sulfurous acid, pentadecyl pentyl ester
External chemical identifiers:
CID:CID_6421054
Chemical structure download


Sulfurous acid, pentadecyl pentyl ester
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 362.62
Log P RDKit 6.88
Topological polar surface area (Å2) RDKit 35.53
Number of hydrogen bond acceptors RDKit 3
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 20
Number of heavy atoms RDKit 24
Number of heteroatoms RDKit 4
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 0
Number of sp3 hybridized carbon atoms RDKit 20
Shape complexity RDKit 1
Number of rotatable bonds RDKit 20
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


Sulfurous acid, pentadecyl pentyl ester
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 Bad
Egan rule RDKit Bad
GSK 4/400 rule RDKit Bad
Pfizer 3/75 rule RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.22


Sulfurous acid, pentadecyl pentyl ester
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Poorly soluble
Solubility class [Silicos-IT] SwissADME Poorly soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME Low
Log Kp (Skin permeation, cm/s) SwissADME -1.98
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 0
CYP1A2 inhibitor SwissADME Yes
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME Yes
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME Yes
P-glycoprotein substrate SwissADME No