IMPPAT Phytochemical information: 
17-Pentatriacontanol

17-Pentatriacontanol
Summary

SMILES: CCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC)O
InChI: InChI=1S/C35H72O/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-35(36)33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h35-36H,3-34H2,1-2H3
InChIKey: RPCJTZNNAZELOQ-UHFFFAOYSA-N
DeepSMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC))))))))))))))))O
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:
pentatriacontan-17-ol, 17-penta-triacontanol, 17-pentatriacontanol, 17 - pentatriacontanol
External chemical identifiers:
CID:CID_85649907
Chemical structure download


17-Pentatriacontanol
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 508.96
Log P RDKit 12.87
Topological polar surface area (Å2) RDKit 20.23
Number of hydrogen bond acceptors RDKit 1
Number of hydrogen bond donors RDKit 1
Number of carbon atoms RDKit 35
Number of heavy atoms RDKit 36
Number of heteroatoms RDKit 1
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 0
Number of sp3 hybridized carbon atoms RDKit 35
Shape complexity RDKit 1
Number of rotatable bonds RDKit 32
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


17-Pentatriacontanol
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 2
Lipinski’s rule of 5 filter RDKit Failed
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 0.0895343


17-Pentatriacontanol
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.17
Solubility class [ESOL] SwissADME Insoluble
Solubility class [Silicos-IT] SwissADME Insoluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME Low
Log Kp (Skin permeation, cm/s) SwissADME 2.86
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