IMPPAT Phytochemical information: 
14-Methyltritriacont-14-en-15-ol

14-Methyltritriacont-14-en-15-ol
Summary

SMILES: CCCCCCCCCCCCCCCCCCC(=C(CCCCCCCCCCCCC)C)O
InChI: InChI=1S/C34H68O/c1-4-6-8-10-12-14-16-17-18-19-20-22-24-26-28-30-32-34(35)33(3)31-29-27-25-23-21-15-13-11-9-7-5-2/h35H,4-32H2,1-3H3
InChIKey: FUEOUDDPJZETFT-UHFFFAOYSA-N
DeepSMILES: CCCCCCCCCCCCCCCCCCC=CCCCCCCCCCCCCC)))))))))))))C))O
Functional groups: CC(C)=C(C)O
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organic oxygen compounds
ClassyFire Class: Organooxygen compounds
ClassyFire Subclass: Enols
NP Classifier Biosynthetic pathway: Fatty acids
Synonymous chemical names:
14-Methyltritriacont-14-en-15-ol
External chemical identifiers:
CID:CID_163193753
Chemical structure download


14-Methyltritriacont-14-en-15-ol
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 492.92
Log P RDKit 13.17
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 34
Number of heavy atoms RDKit 35
Number of heteroatoms RDKit 1
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 2
Number of sp3 hybridized carbon atoms RDKit 32
Shape complexity RDKit 0.94
Number of rotatable bonds RDKit 29
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


14-Methyltritriacont-14-en-15-ol
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 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 0.0812371


14-Methyltritriacont-14-en-15-ol
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
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 2.78
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 1
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