IMPPAT Phytochemical information: 
disodium;[[(2R)-2,3-di(octanoyloxy)propoxy]-oxidophosphoryl] hydrogen phosphate
disodium;[[(2R)-2,3-di(octanoyloxy)propoxy]-oxidophosphoryl] hydrogen phosphate
Summary

SMILES: CCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC)COP(=O)(OP(=O)(O)[O-])[O-].[Na+].[Na+]
InChI: InChI=1S/C19H38O11P2.2Na/c1-3-5-7-9-11-13-18(20)27-15-17(16-28-32(25,26)30-31(22,23)24)29-19(21)14-12-10-8-6-4-2;;/h17H,3-16H2,1-2H3,(H,25,26)(H2,22,23,24);;/q;2*+1/p-2/t17-;;/m1../s1
InChIKey: NSVFKVUKAYAUAV-ZEECNFPPSA-L
DeepSMILES: CCCCCCCC=O)OC[C@@H]OC=O)CCCCCCC)))))))))COP=O)OP=O)O)[O-])))[O-].[Na+].[Na+]
Functional groups: [Na+]; COC(C)=O; CC(=O)OC; COP(=O)([O-])OP(=O)([O-])O
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like molecules
ClassyFire Class: Glycerophospholipids
ClassyFire Subclass: Glycero-3-pyrophosphates
Synonymous chemical names:
diacyglycerol pyrophosphate
External chemical identifiers:
CID:CID_16219245
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
disodium;[[(2R)-2,3-di(octanoyloxy)propoxy]-oxidophosphoryl] hydrogen phosphate
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 548.41
Log P RDKit -2.87
Topological polar surface area (Å2) RDKit 171.55
Number of hydrogen bond acceptors RDKit 10
Number of hydrogen bond donors RDKit 1
Number of carbon atoms RDKit 19
Number of heavy atoms RDKit 34
Number of heteroatoms RDKit 15
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 1
Stereochemical complexity RDKit 0.05
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 2
Number of sp3 hybridized carbon atoms RDKit 17
Shape complexity RDKit 0.89
Number of rotatable bonds RDKit 22
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
disodium;[[(2R)-2,3-di(octanoyloxy)propoxy]-oxidophosphoryl] hydrogen phosphate
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 1
Lipinski’s rule of 5 filter RDKit Passed
Number of Ghose filter violations RDKit 2
Ghose filter RDKit Failed
Veber filter RDKit Bad
Pfizer 3/75 filter RDKit Good
GSK 4/400 filter RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.0717798
disodium;[[(2R)-2,3-di(octanoyloxy)propoxy]-oxidophosphoryl] hydrogen phosphate
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.11
Solubility class [ESOL] SwissADME Soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME Low
Log Kp (Skin permeation, cm/s) SwissADME -7.38
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 2
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