IMPPAT Phytochemical information: 
Hentriacontane-12,14-dione

Hentriacontane-12,14-dione
Summary

SMILES: CCCCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCC
InChI: InChI=1S/C31H60O2/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-26-28-31(33)29-30(32)27-25-23-21-19-12-10-8-6-4-2/h3-29H2,1-2H3
InChIKey: TUCPQKBGXOCQMS-UHFFFAOYSA-N
DeepSMILES: CCCCCCCCCCCCCCCCCC=O)CC=O)CCCCCCCCCCC
Functional groups: CC(C)=O
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organic oxygen compounds
ClassyFire Class: Organooxygen compounds
ClassyFire Subclass: Carbonyl compounds
NP Classifier Biosynthetic pathway: Fatty acids
NP Classifier Superclass: Fatty acyls
NP Classifier Class: Oxygenated hydrocarbons
Synonymous chemical names:
hentriacontane-12,14-dione
External chemical identifiers:
CID:CID_13915233; ZINC:ZINC000085831355; SureChEMBL:SCHEMBL5527257
Chemical structure download


Hentriacontane-12,14-dione
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 464.82
Log P RDKit 10.7
Topological polar surface area (Å2) RDKit 34.14
Number of hydrogen bond acceptors RDKit 2
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 31
Number of heavy atoms RDKit 33
Number of heteroatoms RDKit 2
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 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


Hentriacontane-12,14-dione
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 0.09


Hentriacontane-12,14-dione
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 1.08
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 Yes