IMPPAT Phytochemical information: 
Lauric acid
Lauric acid
Summary

SMILES: CCCCCCCCCCCC(=O)O
InChI: InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)
InChIKey: POULHZVOKOAJMA-UHFFFAOYSA-N
DeepSMILES: CCCCCCCCCCCC=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:
dodecanoic acid, dodecanoic acid (lauric acid), lauric, lauric (dodecanoic) acid, dodecanoicacid, lauric acid (dodecanoic acid), Lauric acid, n-dodecanoic acid, Lauric Acid, lauric-acid, lauric acid (c12), dodecanoic acid, lauric acid
External chemical identifiers:
CID:CID_3893; ChEMBL:CHEMBL108766; ChEBI:CHEBI:30805; ZINC:ZINC000001529498; FDASRS:1160N9NU9U; SureChEMBL:SCHEMBL5895; MolPort-000-881-524
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Lauric acid
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 200.32
Log P RDKit 3.99
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 12
Number of heavy atoms RDKit 14
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 11
Shape complexity RDKit 0.92
Number of rotatable bonds RDKit 10
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
Lauric acid
Drug-likeness
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 filter RDKit Passed
Number of Ghose filter violations RDKit 0
Ghose filter RDKit Passed
Veber filter RDKit Good
Pfizer 3/75 filter RDKit Bad
GSK 4/400 filter RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.541253
Lauric acid
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.85
Solubility class [ESOL] SwissADME Soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -4.54
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 No
Lauric 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_000004ENSG00000094631HDAC610013ChEMBL
TAR_EXP_000773ENSG00000169083AR367NPASS
TAR_EXP_001170ENSG00000112033PPARD5467ChEMBL, NPASS
TAR_EXP_001169ENSG00000288702UGT1A354659ChEMBL, NPASS
TAR_EXP_001166ENSG00000186951PPARA5465ChEMBL, NPASS
TAR_EXP_001161ENSG00000242366UGT1A854576ChEMBL, NPASS
TAR_EXP_001160ENSG00000242515UGT1A1054575ChEMBL, NPASS
TAR_EXP_001142ENSG00000139572GPR8453831ChEMBL, NPASS
TAR_EXP_000968ENSG00000109320NFKB14790NPASS
TAR_EXP_001461ENSG00000186350RXRA6256NPASS
TAR_EXP_000759ENSG00000169429CXCL83576NPASS
TAR_EXP_000744ENSG00000186188FFAR4338557ChEMBL, NPASS
TAR_EXP_000628ENSG00000126266FFAR12864ChEMBL, NPASS
TAR_EXP_000614ENSG00000087460GNAS2778NPASS
TAR_EXP_000604ENSG00000112164GLP1R2740NPASS
TAR_EXP_000411ENSG00000165092ALDH1A1216NPASS
TAR_EXP_000395ENSG00000091831ESR12099NPASS
TAR_EXP_000277ENSG00000130649CYP2E11571ChEMBL
TAR_EXP_000102ENSG00000091428RAPGEF411069NPASS
TAR_EXP_001609ENSG00000151090THRB7068NPASS
TAR_EXP_000097ENSG00000108468CBX110951NPASS
TAR_EXP_001631ENSG00000165409TSHR7253NPASS
TAR_EXP_001942ENSG00000012504NR1H49971NPASS
TAR_EXP_001171ENSG00000132170PPARG5468BindingDB, ChEMBL, NPASS
TAR_EXP_001378ENSG00000143365RORC6097NPASS