IMPPAT Phytochemical information: 
8-Hydroxy-14,16-hentriacontanedione

8-Hydroxy-14,16-hentriacontanedione
Summary

SMILES: CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCC(CCCCCCC)O
InChI: InChI=1S/C31H60O3/c1-3-5-7-9-10-11-12-13-14-15-16-18-21-26-30(33)28-31(34)27-23-19-22-25-29(32)24-20-17-8-6-4-2/h29,32H,3-28H2,1-2H3
InChIKey: RQAJGXOXTHUITK-UHFFFAOYSA-N
DeepSMILES: CCCCCCCCCCCCCCCC=O)CC=O)CCCCCCCCCCCCC)))))))O
Functional groups: CO; CC(C)=O
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like molecules
ClassyFire Class: Fatty Acyls
ClassyFire Subclass: Fatty alcohols
NP Classifier Biosynthetic pathway: Fatty acids
NP Classifier Superclass: Fatty acyls
NP Classifier Class: Fatty alcohols|Oxygenated hydrocarbons
Synonymous chemical names:
8-hydroxy-14,16-hentriacontanedione
External chemical identifiers:
CID:CID_71352769
Chemical structure download


8-Hydroxy-14,16-hentriacontanedione
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 480.82
Log P RDKit 9.67
Topological polar surface area (Å2) RDKit 54.37
Number of hydrogen bond acceptors RDKit 3
Number of hydrogen bond donors RDKit 1
Number of carbon atoms RDKit 31
Number of heavy atoms RDKit 34
Number of heteroatoms RDKit 3
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 1
Stereochemical complexity RDKit 0.03
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 2
Number of sp3 hybridized carbon atoms RDKit 29
Shape complexity RDKit 0.94
Number of rotatable bonds RDKit 28
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


8-Hydroxy-14,16-hentriacontanedione
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 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 0.0895048


8-Hydroxy-14,16-hentriacontanedione
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Poorly soluble
Solubility class [Silicos-IT] SwissADME Insoluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME Low
Log Kp (Skin permeation, cm/s) SwissADME -1.09
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 No