IMPPAT Phytochemical information: 
L-ascorbyl dipalmitate
L-ascorbyl dipalmitate
Summary

SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@@H](C1OC(=O)C(=C1O)O)OC(=O)CCCCCCCCCCCCCCC
InChI: InChI=1S/C38H68O8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(39)44-31-32(37-35(41)36(42)38(43)46-37)45-34(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h32,37,41-42H,3-31H2,1-2H3/t32-,37?/m0/s1
InChIKey: KQZNFGJQTPAURD-XRRNFBIGSA-N
DeepSMILES: CCCCCCCCCCCCCCCC=O)OC[C@@H]COC=O)C=C5O))O)))))OC=O)CCCCCCCCCCCCCCC
Scaffold Graph/Node/Bond level: O=C1C=CCO1
Scaffold Graph/Node level: OC1CCCO1
Scaffold Graph level: CC1CCCC1
Functional groups: CC(=O)OC; COC(C)=O; O=C1OCC(O)=C1O
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organic acids and derivatives
ClassyFire Class: Carboxylic acids and derivatives
ClassyFire Subclass: Tricarboxylic acids and derivatives
NP Classifier Biosynthetic pathway: Fatty acids
NP Classifier Superclass: Fatty esters
NP Classifier Class: Wax monoesters
Synonymous chemical names:
l-ascorbyl dipalmitate
External chemical identifiers:
CID:90470792
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
L-ascorbyl dipalmitate
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 652.95
Log P RDKit 10.66
Topological polar surface area (Å2) RDKit 119.36
Number of hydrogen bond acceptors RDKit 8
Number of hydrogen bond donors RDKit 2
Number of carbon atoms RDKit 38
Number of heavy atoms RDKit 46
Number of heteroatoms RDKit 8
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 2
Stereochemical complexity RDKit 0.05
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 5
Number of sp3 hybridized carbon atoms RDKit 33
Shape complexity RDKit 0.87
Number of rotatable bonds RDKit 34
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 1
Number of aliphatic rings RDKit 1
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 1
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 1
L-ascorbyl dipalmitate
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 0.0418
L-ascorbyl dipalmitate
ADMET properties
Property nameToolProperty value
Bioavailability score SwissADME 0.56
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 -0.36
Number of PAINS structural alerts SwissADME 0.0
Number of Brenk structural alerts SwissADME 1.0
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME Yes