IMPPAT Phytochemical information: 
10,14-Dimethylhexadecan-14-ol-2-one

10,14-Dimethylhexadecan-14-ol-2-one
Summary

SMILES: CCC(CCCC(CCCCCCCC(=O)C)C)(O)C
InChI: InChI=1S/C18H36O2/c1-5-18(4,20)15-11-13-16(2)12-9-7-6-8-10-14-17(3)19/h16,20H,5-15H2,1-4H3
InChIKey: HBCOKXWSCUTWNK-UHFFFAOYSA-N
DeepSMILES: CCCCCCCCCCCCCCC=O)C)))))))))C)))))O)C
Functional groups: CO; CC(C)=O
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organic oxygen compounds
ClassyFire Class: Organooxygen compounds
ClassyFire Subclass: Alcohols and polyols
Synonymous chemical names:
10,14-dimethylhexadecan-14-ol-2-one, 10, 14-dimethylhexadecan-14-ol-2-one
External chemical identifiers:
CID:CID_129837298
Chemical structure download


10,14-Dimethylhexadecan-14-ol-2-one
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 284.48
Log P RDKit 5.27
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 18
Number of heavy atoms RDKit 20
Number of heteroatoms RDKit 2
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 2
Stereochemical complexity RDKit 0.11
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 1
Number of sp3 hybridized carbon atoms RDKit 17
Shape complexity RDKit 0.94
Number of rotatable bonds RDKit 13
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


10,14-Dimethylhexadecan-14-ol-2-one
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 0
Ghose filter RDKit Passed
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 0.467518


10,14-Dimethylhexadecan-14-ol-2-one
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Moderately soluble
Solubility class [Silicos-IT] SwissADME Moderately soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -4.16
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 Yes
CYP3A4 inhibitor SwissADME Yes
P-glycoprotein substrate SwissADME Yes