IMPPAT Phytochemical information: 
Palmitic acid
Palmitic acid
Summary

SMILES: CCCCCCCCCCCCCCCC(=O)O
InChI: InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)
InChIKey: IPCSVZSSVZVIGE-UHFFFAOYSA-N
DeepSMILES: CCCCCCCCCCCCCCCC=O)O
Functional groups: CC(=O)O
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: Branched fatty acids|Unsaturated fatty acids
Synonymous chemical names:
palmitc acid, hexadecanoic, n-hexadecanoic acid, palmitic acid (hexadecanoic acid), palmitic acid, hexadecanoic acid, palmitic-acid, hexadecanoic acid (palmitic acid), hexadecanoic acid*, Palmitic Acid, hexadecanoic acid (palmitic), palmitic acid, hexadecanoic-acid, palmitic acids, hexadecanoicacid, n- hexadecanoic acid, palmitic, palmitic (hexadecanoic) acid, palmistic acid, Palmitic acid, palmitate, hexadecanoic (palmitic) acid
External chemical identifiers:
CID:CID_985; ChEMBL:CHEMBL82293; ChEBI:CHEBI:15756; ZINC:ZINC000006072466; FDASRS:2V16EO95H1; SureChEMBL:SCHEMBL6177; MolPort-001-780-241
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Palmitic acid
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 256.43
Log P RDKit 5.55
Topological polar surface area (Å2) RDKit 37.3
Number of hydrogen bond acceptors RDKit 1
Number of hydrogen bond donors RDKit 1
Number of carbon atoms RDKit 16
Number of heavy atoms RDKit 18
Number of heteroatoms RDKit 2
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 1
Number of sp3 hybridized carbon atoms RDKit 15
Shape complexity RDKit 0.94
Number of rotatable bonds RDKit 14
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
Palmitic acid
Drug-likeness
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 0
Ghose filter RDKit Passed
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 0.41349
Palmitic acid
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.85
Solubility class [ESOL] SwissADME Moderately soluble
Solubility class [Silicos-IT] SwissADME Moderately soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -2.77
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 0
CYP1A2 inhibitor SwissADME Yes
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME Yes
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No
Palmitic acid
Phytochemical - Human target proteins supported by experimental evidence associations
Human target proteins supported by experimental evidence
IMPPAT target identifierGene identifierHGNC symbolEntrez Gene identifierSource
TAR_EXP_001942ENSG00000012504NR1H49971NPASS
TAR_EXP_000419ENSG00000164687FABP52171ChEMBL, NPASS
TAR_EXP_000285ENSG00000137869CYP19A11588ChEMBL, NPASS
TAR_EXP_000414ENSG00000170323FABP42167ChEMBL, NPASS
TAR_EXP_000416ENSG00000145384FABP22169ChEMBL, NPASS
TAR_EXP_000418ENSG00000121769FABP32170BindingDB, ChEMBL, NPASS
TAR_EXP_001739ENSG00000167332OR51E281285ChEMBL, NPASS
TAR_EXP_001663ENSG00000162607USP17398NPASS
TAR_EXP_000645ENSG00000113580NR3C12908NPASS
TAR_EXP_001596ENSG00000197905TEAD47004ChEMBL
TAR_EXP_000773ENSG00000169083AR367NPASS
TAR_EXP_000966ENSG00000116044NFE2L24780NPASS
TAR_EXP_001613ENSG00000137462TLR27097ChEMBL, NPASS
TAR_EXP_001031ENSG00000112312GMNN51053NPASS
TAR_EXP_001106ENSG00000085563ABCB15243ChEMBL
TAR_EXP_000395ENSG00000091831ESR12099ChEMBL, NPASS
TAR_EXP_001170ENSG00000112033PPARD5467ChEMBL, NPASS
TAR_EXP_001171ENSG00000132170PPARG5468BindingDB, ChEMBL, NPASS
TAR_EXP_001306ENSG00000196396PTPN15770BindingDB, ChEMBL, NPASS
TAR_EXP_001166ENSG00000186951PPARA5465ChEMBL, NPASS