IMPPAT Phytochemical information: 
10-Hydroxy-16-hentriacontanone

10-Hydroxy-16-hentriacontanone
Summary

SMILES: CCCCCCCCCCCCCCCC(=O)CCCCCC(CCCCCCCCC)O
InChI: InChI=1S/C31H62O2/c1-3-5-7-9-11-12-13-14-15-16-18-20-23-27-31(33)29-25-21-24-28-30(32)26-22-19-17-10-8-6-4-2/h30,32H,3-29H2,1-2H3
InChIKey: QFHNVRXMVIWOFO-UHFFFAOYSA-N
DeepSMILES: CCCCCCCCCCCCCCCC=O)CCCCCCCCCCCCCCC)))))))))O
Functional groups: CC(C)=O; CO
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:
10-hydroxypalmitone, n-hentriacontan-10-ol-16-one(10-hydroxypalmitone)
External chemical identifiers:
CID:CID_22561416; SureChEMBL:SCHEMBL4624203
Chemical structure download


10-Hydroxy-16-hentriacontanone
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 466.84
Log P RDKit 10.49
Topological polar surface area (Å2) RDKit 37.3
Number of hydrogen bond acceptors RDKit 2
Number of hydrogen bond donors RDKit 1
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 1
Stereochemical complexity RDKit 0.03
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 1
Number of sp3 hybridized carbon atoms RDKit 30
Shape complexity RDKit 0.97
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


10-Hydroxy-16-hentriacontanone
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 0.12


10-Hydroxy-16-hentriacontanone
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 -0.13
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 Yes