IMPPAT Phytochemical information: 
Docosane, 9-butyl-

Docosane, 9-butyl-
Summary

SMILES: CCCCCCCCCCCCCC(CCCCCCCC)CCCC
InChI: InChI=1S/C26H54/c1-4-7-10-12-14-15-16-17-18-20-22-25-26(23-9-6-3)24-21-19-13-11-8-5-2/h26H,4-25H2,1-3H3
InChIKey: OIHDCDZZRDGEIB-UHFFFAOYSA-N
DeepSMILES: CCCCCCCCCCCCCCCCCCCCCC))))))))CCCC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Hydrocarbons
ClassyFire Class: Saturated hydrocarbons
ClassyFire Subclass: Alkanes
NP Classifier Biosynthetic pathway: Fatty acids
NP Classifier Superclass: Fatty acyls
NP Classifier Class: Hydrocarbons
Synonymous chemical names:
9-butyl-docosane, 9-butyldocosane
External chemical identifiers:
CID:CID_291309; SureChEMBL:SCHEMBL18247303
Chemical structure download


Docosane, 9-butyl-
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 366.72
Log P RDKit 10.24
Topological polar surface area (Å2) RDKit 0
Number of hydrogen bond acceptors RDKit 0
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 26
Number of heavy atoms RDKit 26
Number of heteroatoms RDKit 0
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 1
Stereochemical complexity RDKit 0.04
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 0
Number of sp3 hybridized carbon atoms RDKit 26
Shape complexity RDKit 1
Number of rotatable bonds RDKit 22
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


Docosane, 9-butyl-
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 2
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 0.167073


Docosane, 9-butyl-
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Poorly soluble
Solubility class [Silicos-IT] SwissADME Poorly soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME Low
Log Kp (Skin permeation, cm/s) SwissADME 1.41
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