IMPPAT Phytochemical information: 
Glycerol 1,2-dioctacosanoate

Glycerol 1,2-dioctacosanoate
Summary

SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC)CO
InChI: InChI=1S/C59H116O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-58(61)63-56-57(55-60)64-59(62)54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h57,60H,3-56H2,1-2H3
InChIKey: YFICNBBIYKTBLK-UHFFFAOYSA-N
DeepSMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCC=O)OCCOC=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC)))))))))))))))))))))))))))))CO
Functional groups: COC(C)=O; CO
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like molecules
ClassyFire Class: Glycerolipids
ClassyFire Subclass: Diradylglycerols
NP Classifier Biosynthetic pathway: Fatty acids
NP Classifier Superclass: Glycerolipids
NP Classifier Class: Diacylglycerols
Synonymous chemical names:
glycerol 1,2-dioctacosanoate
External chemical identifiers:
CID:CID_19421331; SureChEMBL:SCHEMBL11979363
Chemical structure download


Glycerol 1,2-dioctacosanoate
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 905.57
Log P RDKit 19.76
Topological polar surface area (Å2) RDKit 72.83
Number of hydrogen bond acceptors RDKit 5
Number of hydrogen bond donors RDKit 1
Number of carbon atoms RDKit 59
Number of heavy atoms RDKit 64
Number of heteroatoms RDKit 5
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 1
Stereochemical complexity RDKit 0.02
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 2
Number of sp3 hybridized carbon atoms RDKit 57
Shape complexity RDKit 0.97
Number of rotatable bonds RDKit 58
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


Glycerol 1,2-dioctacosanoate
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 2
Lipinski’s rule of 5 RDKit Failed
Number of Ghose rule violations RDKit 4
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 0.05


Glycerol 1,2-dioctacosanoate
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 7.37
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