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, dodecanoic acid (lauric acid), dodecanoicacid, lauric, lauric (dodecanoic) acid, lauric acid, lauric acid (c12), lauric acid (dodecanoic acid), lauric-acid, n-dodecanoic acid
External chemical identifiers:
CID:3893; ChEMBL:CHEMBL108766; 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 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
Lauric acid
Drug-likeness properties
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 0.5413
Lauric acid
ADMET 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 0.0
Number of Brenk structural alerts SwissADME 0.0
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
Predicted human target proteins
Protein identifierHGNC symbolCombined score from STITCH database
ENSP00000054668UTS2900
ENSP00000078429GNA11900
ENSP00000171757P2RY10900
ENSP00000216629BDKRB1900
ENSP00000217270PROKR2900
ENSP00000217386OXT900
ENSP00000218721MLNR900
ENSP00000220764DECR1830
ENSP00000224181C8G800
ENSP00000226413GNRHR900
ENSP00000231751LTF800
ENSP00000233242APOB818
ENSP00000234371KISS1R900
ENSP00000235382RGS2900
ENSP00000238651ACOT2900
ENSP00000240874KALRN900
ENSP00000241256GHSR900
ENSP00000245983GNRH2900
ENSP00000246549FFAR2900
ENSP00000246553FFAR1907
ENSP00000248076F2RL3900
ENSP00000249016MCHR1900
ENSP00000252945CYP2E1787
ENSP00000255262NMUR2900
ENSP00000255380CHRM3900
ENSP00000256010NTS900
ENSP00000256857GRP900
ENSP00000257497ANXA1900
ENSP00000258042NMBR900
ENSP00000258400HTR2B900
ENSP00000260010TLR2818
ENSP00000260402PLCB2900
ENSP00000260682CYP2C9761
ENSP00000262958GNA15900
ENSP00000263967PIK3CA900
ENSP00000264218NMU900
ENSP00000265023KNG1900
ENSP00000267017NPFF900
ENSP00000267549GPR65900
ENSP00000271331PROK1900
ENSP00000272644GPR17900
ENSP00000273430AGTR1900
ENSP00000274335PIK3R1900
ENSP00000276198HTR2C900
ENSP00000276414GNRH1900
ENSP00000277508PAEP773
ENSP00000277942NPFFR1900
ENSP00000279230PLCB3900
ENSP00000281806MCHR2900
ENSP00000282018CYSLTR2900
ENSP00000282753GRM1900
ENSP00000284818LY96962
ENSP00000284981APP908
ENSP00000286548GNAQ900
ENSP00000292513PTGER1900
ENSP00000293330HCRT900
ENSP00000295589CCKAR900
ENSP00000295619PROK2900
ENSP00000295897ALB830
ENSP00000296412ADH5800
ENSP00000296641F2RL2900
ENSP00000296677F2RL1900
ENSP00000299178AVPR1A900
ENSP00000300108TAC3900
ENSP00000301974PTAFR900
ENSP00000303325TACR3900
ENSP00000303452TRH900
ENSP00000303522TACR1900
ENSP00000303686NTSR2900
ENSP00000303775PROKR1900
ENSP00000304767P2RY1900
ENSP00000305877NMUR1900
ENSP00000306138GRM5900
ENSP00000306490CHRM1900
ENSP00000306512IL8839
ENSP00000306662ADRA1B900
ENSP00000307445LTB4R900
ENSP00000307713BDKRB2900
ENSP00000307822NPFFR2900
ENSP00000308024PCSK1900
ENSP00000309493GPRC6A900
ENSP00000309771P2RY6900
ENSP00000309818TRHR900
ENSP00000310305P2RY2900
ENSP00000310405XCR1900
ENSP00000311095CYP4A11974
ENSP00000311224ACOT1900
ENSP00000312262ADRBK1900
ENSP00000312987HNF4A800
ENSP00000315011EDNRA900
ENSP00000315263GLTP800
ENSP00000316333CD55800
ENSP00000319744GPR4900
ENSP00000321106TAC1900
ENSP00000321326F2R900
ENSP00000323071ACOT4900
ENSP00000323516UTS2R900
ENSP00000324270OXTR900
ENSP00000327875LPAR5900
ENSP00000328230FFAR3900
ENSP00000328818GPR132900
ENSP00000331358GAST900
ENSP00000332225PMCH907
ENSP00000333194RGS19900
ENSP00000334105PLCB4900
ENSP00000334246CYP4Z1700
ENSP00000334448GNG2900
ENSP00000335544CCKBR900
ENSP00000335560900
ENSP00000335657CCK908
ENSP00000337040UNC119800
ENSP00000337128EDN3900
ENSP00000338185PLCB1900
ENSP00000339299TRIO900
ENSP00000340191FPR2900
ENSP00000340526UTS2B900
ENSP00000344353LPAR6900
ENSP00000345487QRFP900
ENSP00000348918SAA1900
ENSP00000349687GM2A800
ENSP00000350005GIP900
ENSP00000351755LPAR1900
ENSP00000352839NPSR1900
ENSP00000354569900
ENSP00000355627AGT900
ENSP00000356162KISS1900
ENSP00000356430RGS18900
ENSP00000356438PTGS2800
ENSP00000356792XCL1900
ENSP00000356793XCL2900
ENSP00000359532NTSR1900
ENSP00000359643LPAR3900
ENSP00000359793PTGFR900
ENSP00000359899HCRTR2900
ENSP00000361141OPN4900
ENSP00000361668EDN2900
ENSP00000362398900
ENSP00000362401CYSLTR1900
ENSP00000362403TACR2900
ENSP00000362810HCRTR1900
ENSP00000363089TLR4825
ENSP00000364252PLA2G2A800
ENSP00000365807GNA14900
ENSP00000366061NMS900
ENSP00000366416EDNRB900
ENSP00000367086ACOT7907
ENSP00000367462OLAH816
ENSP00000367869900
ENSP00000367959HTR2A900
ENSP00000368683EDN1900
ENSP00000368766ADRA1D900
ENSP00000369643GRPR900
ENSP00000369647AVP900
ENSP00000369960ADRA1A900
ENSP00000371532VLDLR800
ENSP00000372750CHRM5900
ENSP00000376609GRK5900
ENSP00000377948QRFPR900
ENSP00000378089NMB900
ENSP00000380247HRH1900
ENSP00000381105NPS900
ENSP00000383558GCGR900
ENSP00000384273RELA700
ENSP00000384665LPAR2900
ENSP00000387662GCG915
ENSP00000388825MLN900
ENSP00000393333TBXA2R900
ENSP00000418532UGT1A3700
ENSP00000420194CASR900
ENSP00000433290LTB4R2900
ENSP00000434045GPR68900
ENSP00000468991MTRNR2L12900
The human target proteins were predicted using STITCH, a database of Chemical-Protein interaction networks.