IMPPAT Phytochemical information: 
22-Oxononacosanoic acid
22-Oxononacosanoic acid
Summary

SMILES: CCCCCCCC(=O)CCCCCCCCCCCCCCCCCCCCC(=O)O
InChI: InChI=1S/C29H56O3/c1-2-3-4-19-22-25-28(30)26-23-20-17-15-13-11-9-7-5-6-8-10-12-14-16-18-21-24-27-29(31)32/h2-27H2,1H3,(H,31,32)
InChIKey: MWZLKRIGGKHYEA-UHFFFAOYSA-N
DeepSMILES: CCCCCCCC=O)CCCCCCCCCCCCCCCCCCCCC=O)O
Functional groups: CC(C)=O; CC(=O)O
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like molecules
ClassyFire Class: Fatty Acyls
ClassyFire Subclass: Fatty acids and conjugates
NP Classifier Biosynthetic pathway: Fatty acids
NP Classifier Superclass: Fatty Acids and Conjugates
NP Classifier Class: Oxo fatty acids
Synonymous chemical names:
22-oxo-nonacosanoic acid, 22-oxononacosanoic acid
External chemical identifiers:
CID:CID_71330298; ZINC:ZINC000086037823
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
22-Oxononacosanoic acid
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 452.76
Log P RDKit 9.8
Topological polar surface area (Å2) RDKit 54.37
Number of hydrogen bond acceptors RDKit 2
Number of hydrogen bond donors RDKit 1
Number of carbon atoms RDKit 29
Number of heavy atoms RDKit 32
Number of heteroatoms RDKit 3
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
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 2
Number of sp3 hybridized carbon atoms RDKit 27
Shape complexity RDKit 0.93
Number of rotatable bonds RDKit 27
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
22-Oxononacosanoic acid
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 3
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 0.13
22-Oxononacosanoic acid
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.85
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 -0.71
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 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 No