IMPPAT Phytochemical information: 
29-Dotriacontenoic acid, 30-methyl-28-oxo-
29-Dotriacontenoic acid, 30-methyl-28-oxo-
Summary

SMILES: CCC(=CC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O)C
InChI: InChI=1S/C33H62O3/c1-3-31(2)30-32(34)28-26-24-22-20-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-21-23-25-27-29-33(35)36/h30H,3-29H2,1-2H3,(H,35,36)
InChIKey: WSXDHGDJDNUMIM-UHFFFAOYSA-N
DeepSMILES: CCC=CC=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC=O)O))))))))))))))))))))))))))))))C
Functional groups: CC(=O)O; CC(=O)C=C(C)C
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like molecules
ClassyFire Class: Fatty Acyls
ClassyFire Subclass: Fatty acids and conjugates
NP Classifier Biosynthetic pathway: Fatty acids
NP Classifier Superclass: Fatty Acids and Conjugates
NP Classifier Class: Oxo fatty acids
Synonymous chemical names:
30-methyl-28-oxodotriacont-29-en-oic acid
External chemical identifiers:
CID:CID_71338159
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
29-Dotriacontenoic acid, 30-methyl-28-oxo-
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 506.86
Log P RDKit 11.14
Topological polar surface area (Å2) RDKit 54.37
Number of hydrogen bond acceptors RDKit 2
Number of hydrogen bond donors RDKit 1
Number of carbon atoms RDKit 33
Number of heavy atoms RDKit 36
Number of heteroatoms RDKit 3
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 4
Number of sp3 hybridized carbon atoms RDKit 29
Shape complexity RDKit 0.88
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
29-Dotriacontenoic acid, 30-methyl-28-oxo-
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 0.0810108
29-Dotriacontenoic acid, 30-methyl-28-oxo-
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.85
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 0.47
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