IMPPAT Phytochemical information: 
25-Hydroxy-33-methylpentatricontan-6-one
25-Hydroxy-33-methylpentatricontan-6-one
Summary

SMILES: CCCCCC(=O)CCCCCCCCCCCCCCCCCCC(CCCCCCCC(CC)C)O
InChI: InChI=1S/C36H72O2/c1-4-6-24-30-35(37)31-26-21-17-15-13-11-9-7-8-10-12-14-16-18-22-27-32-36(38)33-28-23-19-20-25-29-34(3)5-2/h34,36,38H,4-33H2,1-3H3
InChIKey: VFHQZROWJLVUBX-UHFFFAOYSA-N
DeepSMILES: CCCCCC=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCC))C)))))))))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:
25-hydroxy-33-methylpentatriacontan-6-one
External chemical identifiers:
CID:CID_14825159
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
25-Hydroxy-33-methylpentatricontan-6-one
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 536.97
Log P RDKit 12.3
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 36
Number of heavy atoms RDKit 38
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 0.06
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 1
Number of sp3 hybridized carbon atoms RDKit 35
Shape complexity RDKit 0.97
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
25-Hydroxy-33-methylpentatricontan-6-one
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 0.0867714
25-Hydroxy-33-methylpentatricontan-6-one
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 1.16
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 No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME Yes