IMPPAT Phytochemical information: 
Stearic acid
Stearic acid
View 3D structure using JSmol
Summary

SMILES: CCCCCCCCCCCCCCCCCC(=O)O
InChI: InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)
InChIKey: QIQXTHQIDYTFRH-UHFFFAOYSA-N
DeepSMILES: CCCCCCCCCCCCCCCCCC=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: Unsaturated fatty acids
Synonymous chemical names:
octadecanoic acid, octadecanoic acid (stearic acid), stearic, stearic acid, stearic acid [octadecanoic acid], stearic acids, stearic-acid, stearicacid, stearicacid(c18_0)
External chemical identifiers:
CID:5281; ChEMBL:CHEMBL46403; ChEBI:28842; ZINC:ZINC000004978673; FDASRS:4ELV7Z65AP; SureChEMBL:SCHEMBL659; MolPort-002-317-291
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Stearic acid
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 0
Log P RDKit 0
Topological polar surface area (Å2) RDKit
Number of hydrogen bond acceptors RDKit
Number of hydrogen bond donors RDKit
Number of carbon atoms RDKit
Number of heavy atoms RDKit
Number of heteroatoms RDKit
Number of nitrogen atoms RDKit
Number of sulfur atoms RDKit
Number of chiral carbon atoms RDKit
Stereochemical complexity RDKit 0
Number of sp hybridized carbon atoms RDKit
Number of sp2 hybridized carbon atoms RDKit
Number of sp3 hybridized carbon atoms RDKit
Shape complexity RDKit
Number of rotatable bonds RDKit
Number of aliphatic carbocycles RDKit
Number of aliphatic heterocycles RDKit
Number of aliphatic rings RDKit
Number of aromatic carbocycles RDKit
Number of aromatic heterocycles RDKit
Number of aromatic rings RDKit
Total number of rings RDKit
Number of saturated carbocycles RDKit
Number of saturated heterocycles RDKit
Number of saturated rings RDKit
Number of Smallest Set of Smallest Rings (SSSR) RDKit
Stearic acid
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 1
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 0.336
Stearic acid
Chemical descriptors
Stearic acid
Predicted human target proteins
Protein identifierHGNC symbolCombined score from STITCH database
ENSP00000206249ESR1789
ENSP00000222271COMP795
ENSP00000227667APOC3900
ENSP00000232219RBP1900
ENSP00000233242APOB915
ENSP00000236850APOA1909
ENSP00000238651ACOT2900
ENSP00000243077LRP1900
ENSP00000252486APOE921
ENSP00000254351SDC1900
ENSP00000256104FABP4825
ENSP00000259407BAAT800
ENSP00000261523RORA724
ENSP00000262340RPE65900
ENSP00000262735PPARA808
ENSP00000263816LRP2900
ENSP00000264039GPC1900
ENSP00000270202AKT1736
ENSP00000277508PAEP773
ENSP00000292377GPC2900
ENSP00000295897ALB848
ENSP00000301452ACER1900
ENSP00000303634LRP8900
ENSP00000307046SDC2900
ENSP00000308024PCSK1900
ENSP00000310928PPARD803
ENSP00000311224ACOT1900
ENSP00000316329SCD5891
ENSP00000323071ACOT4900
ENSP00000336630ADORA2A800
ENSP00000337224LRAT900
ENSP00000339730THBS4705
ENSP00000342609ACER2900
ENSP00000344468SDC3900
ENSP00000344741INSIG1833
ENSP00000350425APOA4900
ENSP00000356022SOD2800
ENSP00000356969APOA2900
ENSP00000357362THBS3705
ENSP00000359380SCD869
ENSP00000359864GPC4900
ENSP00000360538FFAR4909
ENSP00000360683PTPN1800
ENSP00000361818SDC4900
ENSP00000362817FABP3829
ENSP00000363827HSPG2900
ENSP00000364246PLA2G2D800
ENSP00000366093RORB795
ENSP00000366246GPC6900
ENSP00000366267GPC5900
ENSP00000367086ACOT7909
ENSP00000367462OLAH823
ENSP00000368678AGRN900
ENSP00000377836GPC3900
ENSP00000379568ACBD5800
ENSP00000384273RELA700
ENSP00000386331MYO7A900
ENSP00000387662GCG909
ENSP00000405969ACBD4800
ENSP00000434480ACER3900
ENSP00000454071LDLR908
The human target proteins were predicted using STITCH, a database of Chemical-Protein interaction networks.
908