IMPPAT Phytochemical information: 
OC(Ccccccccccccccccc(ccccc)=O)ccccccc

OC(Ccccccccccccccccc(ccccc)=O)ccccccc
Summary

SMILES: CCCCCCCC(CCCCCCCCCCCCCCCCC(=O)CCCCC)O
InChI: InChI=1S/C30H60O2/c1-3-5-7-18-22-26-30(32)28-24-20-17-15-13-11-9-8-10-12-14-16-19-23-27-29(31)25-21-6-4-2/h30,32H,3-28H2,1-2H3
InChIKey: WVDYNOYQFARZNA-UHFFFAOYSA-N
DeepSMILES: CCCCCCCCCCCCCCCCCCCCCCCCC=O)CCCCC))))))))))))))))))))))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:
8-hydroxytriacontan-25-one
External chemical identifiers:
CID:CID_129848057
Chemical structure download


OC(Ccccccccccccccccc(ccccc)=O)ccccccc
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 452.81
Log P RDKit 10.1
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 30
Number of heavy atoms RDKit 32
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 29
Shape complexity RDKit 0.97
Number of rotatable bonds RDKit 27
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


OC(Ccccccccccccccccc(ccccc)=O)ccccccc
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 3
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 0.125814


OC(Ccccccccccccccccc(ccccc)=O)ccccccc
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 -0.43
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 No