IMPPAT Phytochemical information: 
1,16-Hexadecanediol

1,16-Hexadecanediol
Summary

SMILES: OCCCCCCCCCCCCCCCCO
InChI: InChI=1S/C16H34O2/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18/h17-18H,1-16H2
InChIKey: GJBXIPOYHVMPQJ-UHFFFAOYSA-N
DeepSMILES: OCCCCCCCCCCCCCCCCO
Functional groups: 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
Synonymous chemical names:
1,16-hexadecanediol
External chemical identifiers:
CID:CID_82184; ChEMBL:CHEMBL448715; ZINC:ZINC000004521552; SureChEMBL:SCHEMBL318857; MolPort-003-927-213
Chemical structure download


1,16-Hexadecanediol
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 258.45
Log P RDKit 4.43
Topological polar surface area (Å2) RDKit 40.46
Number of hydrogen bond acceptors RDKit 2
Number of hydrogen bond donors RDKit 2
Number of carbon atoms RDKit 16
Number of heavy atoms RDKit 18
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 0
Number of sp3 hybridized carbon atoms RDKit 16
Shape complexity RDKit 1
Number of rotatable bonds RDKit 15
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


1,16-Hexadecanediol
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
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 0.426507


1,16-Hexadecanediol
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME 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 -3.96
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 0
CYP1A2 inhibitor SwissADME Yes
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME Yes
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No