IMPPAT Phytochemical information: 
Pentadecanoic acid
Pentadecanoic acid
Summary

SMILES: CCCCCCCCCCCCCCC(=O)O
InChI: InChI=1S/C15H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2-14H2,1H3,(H,16,17)
InChIKey: WQEPLUUGTLDZJY-UHFFFAOYSA-N
DeepSMILES: CCCCCCCCCCCCCCC=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:
pentadecylic acid, pentadecanoicacid, pentadecanoic(palmitic)acid, pentadecanoic acid, Pentadecanoic Acid, pentadecyclic acid, Pentadecanoic acid, n-pentadecanoic acid, pentadecylic acid (c15), pentadecanoic acid, penta-decanoic
External chemical identifiers:
CID:CID_13849; ChEMBL:CHEMBL460025; ChEBI:CHEBI:42504; ZINC:ZINC000030731069; FDASRS:CCW02D961F; SureChEMBL:SCHEMBL6311; MolPort-001-792-028
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Pentadecanoic acid
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 242.4
Log P RDKit 5.16
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 15
Number of heavy atoms RDKit 17
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 14
Shape complexity RDKit 0.93
Number of rotatable bonds RDKit 13
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
Pentadecanoic 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 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 0.452734
Pentadecanoic 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 -3.07
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
Pentadecanoic acid
Human target proteins
Protein identifierHGNC symbolCombined score from STITCH database
ENSP00000306138GRM5900
ENSP00000305877NMUR1900
ENSP00000304767P2RY1900
ENSP00000303775PROKR1900
ENSP00000303686NTSR2900
ENSP00000303522TACR1900
ENSP00000303452TRH900
ENSP00000303325TACR3900
ENSP00000306490CHRM1900
ENSP00000217270PROKR2900
ENSP00000300108TAC3900
ENSP00000299178AVPR1A900
ENSP00000296677F2RL1916
ENSP00000296641F2RL2900
ENSP00000295619PROK2900
ENSP00000295589CCKAR900
ENSP00000293330HCRT900
ENSP00000292513PTGER1900
ENSP00000301974PTAFR900
ENSP00000306662ADRA1B900
ENSP00000307445LTB4R900
ENSP00000307713BDKRB2900
ENSP00000328818GPR132900
ENSP00000328230FFAR3900
ENSP00000327875LPAR5900
ENSP00000324270OXTR900
ENSP00000323516UTS2R900
ENSP00000321326F2R900
ENSP00000321106TAC1900
ENSP00000319744GPR4900
ENSP00000315011EDNRA900
ENSP00000312262ADRBK1900
ENSP00000310405XCR1900
ENSP00000310305P2RY2900
ENSP00000309818TRHR900
ENSP00000309771P2RY6900
ENSP00000309493GPRC6A900
ENSP00000308024PCSK1900
ENSP00000307822NPFFR2900
ENSP00000284981APP900
ENSP00000282753GRM1900
ENSP00000282018CYSLTR2900
ENSP00000281806MCHR2900
ENSP00000255262NMUR2900
ENSP00000249016MCHR1900
ENSP00000248076F2RL3900
ENSP00000246553FFAR1900
ENSP00000246549FFAR2900
ENSP00000245983GNRH2900
ENSP00000241256GHSR900
ENSP00000240874KALRN900
ENSP00000054668UTS2900
ENSP00000078429GNA11900
ENSP00000331358GAST900
ENSP00000171757P2RY10900
ENSP00000235382RGS2900
ENSP00000234371KISS1R900
ENSP00000226413GNRHR900
ENSP00000218721MLNR900
ENSP00000217386OXT907
ENSP00000255380CHRM3900
ENSP00000216629BDKRB1900
ENSP00000256010NTS900
ENSP00000257497ANXA1900
ENSP00000279230PLCB3900
ENSP00000277942NPFFR1900
ENSP00000276414GNRH1900
ENSP00000276198HTR2C900
ENSP00000274335PIK3R1900
ENSP00000273430AGTR1900
ENSP00000272644GPR17900
ENSP00000271331PROK1900
ENSP00000267549GPR65900
ENSP00000267017NPFF900
ENSP00000265023KNG1900
ENSP00000264218NMU900
ENSP00000263967PIK3CA900
ENSP00000262958GNA15900
ENSP00000260402PLCB2900
ENSP00000258400HTR2B900
ENSP00000258042NMBR900
ENSP00000256857GRP900
ENSP00000332225PMCH900
ENSP00000333194RGS19900
ENSP00000286548GNAQ900
ENSP00000372750CHRM5900
ENSP00000376609GRK5900
ENSP00000377948QRFPR900
ENSP00000378089NMB900
ENSP00000380247HRH1900
ENSP00000381105NPS900
ENSP00000383558GCGR900
ENSP00000384665LPAR2900
ENSP00000387662GCG900
ENSP00000388825MLN900
ENSP00000393333TBXA2R900
ENSP00000359643LPAR3900
ENSP00000359532NTSR1900
ENSP00000356958NR1I3800
ENSP00000356793XCL2900
ENSP00000369960ADRA1A900
ENSP00000356430RGS18900
ENSP00000369647AVP900
ENSP00000359793PTGFR900
ENSP00000334105PLCB4900
ENSP00000367869900
ENSP00000367959HTR2A900
ENSP00000368683EDN1900
ENSP00000368766ADRA1D900
ENSP00000366416EDNRB900
ENSP00000366061NMS900
ENSP00000365807GNA14900
ENSP00000362810HCRTR1900
ENSP00000362403TACR2900
ENSP00000362401CYSLTR1900
ENSP00000362398900
ENSP00000361668EDN2900
ENSP00000361141OPN4900
ENSP00000359899HCRTR2900
ENSP00000369643GRPR900
ENSP00000356162KISS1900
ENSP00000356792XCL1900
ENSP00000420194CASR900
ENSP00000350005GIP900
ENSP00000351755LPAR1900
ENSP00000352839NPSR1900
ENSP00000348918SAA1900
ENSP00000345487QRFP900
ENSP00000344353LPAR6900
ENSP00000354569900
ENSP00000355627AGT900
ENSP00000340526UTS2B900
ENSP00000419692RXRA800
ENSP00000340191FPR2900
ENSP00000338185PLCB1900
ENSP00000337128EDN3900
ENSP00000335657CCK900
ENSP00000335560900
ENSP00000335544CCKBR900
ENSP00000468991MTRNR2L12900
ENSP00000434045GPR68900
ENSP00000334448GNG2900
ENSP00000433290LTB4R2900
ENSP00000339299TRIO900
The human target proteins were predicted using STITCH, a database of Chemical-Protein interaction networks.