IMPPAT Phytochemical information: 
Oxalic acid, bis(6-ethyloct-3-yl) ester
Oxalic acid, bis(6-ethyloct-3-yl) ester
Summary

SMILES: CCC(OC(=O)C(=O)OC(CCC(CC)CC)CC)CCC(CC)CC
InChI: InChI=1S/C22H42O4/c1-7-17(8-2)13-15-19(11-5)25-21(23)22(24)26-20(12-6)16-14-18(9-3)10-4/h17-20H,7-16H2,1-6H3
InChIKey: BWIBVXYIDIZYFJ-UHFFFAOYSA-N
DeepSMILES: CCCOC=O)C=O)OCCCCCC))CC)))))CC)))))))CCCCC))CC
Functional groups: COC(=O)C(=O)OC
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 diesters
Synonymous chemical names:
Oxalic acid, bis(6-ethyloct-3-yl) ester
External chemical identifiers:
CID:CID_6420814
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Oxalic acid, bis(6-ethyloct-3-yl) ester
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 370.57
Log P RDKit 6.06
Topological polar surface area (Å2) RDKit 52.6
Number of hydrogen bond acceptors RDKit 4
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 22
Number of heavy atoms RDKit 26
Number of heteroatoms RDKit 4
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 2
Stereochemical complexity RDKit 0.09
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 2
Number of sp3 hybridized carbon atoms RDKit 20
Shape complexity RDKit 0.91
Number of rotatable bonds RDKit 17
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
Oxalic acid, bis(6-ethyloct-3-yl) ester
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 1
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 0.275232
Oxalic acid, bis(6-ethyloct-3-yl) ester
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Poorly soluble
Solubility class [Silicos-IT] SwissADME Moderately soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -2.47
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 2
CYP1A2 inhibitor SwissADME Yes
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME Yes
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME Yes