IMPPAT Phytochemical information: 
Eucalyptol
Eucalyptol
Summary

SMILES: CC12CCC(CC1)C(O2)(C)C
InChI: InChI=1S/C10H18O/c1-9(2)8-4-6-10(3,11-9)7-5-8/h8H,4-7H2,1-3H3
InChIKey: WEEGYLXZBRQIMU-UHFFFAOYSA-N
DeepSMILES: CCCCCCC6))CO6)C)C
Scaffold Graph/Node/Bond level: C1CC2CCC1CO2
Scaffold Graph/Node level: C1CC2CCC1CO2
Scaffold Graph level: C1CC2CCC1CC2
Functional groups: COC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organoheterocyclic compounds
ClassyFire Class: Oxanes
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Monoterpenoids
NP Classifier Class: Menthane monoterpenoids|Monocyclic monoterpenoids
Synonymous chemical names:
1,8cineole, 1,8-cineolebc, 1,8-cineole**, 1, 8- cineol, 1.8-cineol, 1,8 - cineole, 1-8,cineole, 1,8-cinaole, 1,8-cinéole, cineole-1,8, Eucalyptol, cineol, 1,8, 1,8-cineole*, 1,8-cineole†, 1-8, cineole, cinéol-1,8, eucalyptol or 1,8-cineole, 1 ,8-cineole, 1,8tineole, 1,8-cineoie, eucalyptol (1,8-cineole), 1,8- cineole, 1,8-cineole c, cineol, 1,8-Cineol, 1-8-cineole, cineol-1,8, 1, 8-cineol, 1,8 cineole, 1,8-cineol, 1,8-cineo1e, 1:8-cineole, 1.8 cineole, 1,8–cineole, 1-8 cineole-5, 1-8_cineol, 1,8-cineole/limonene, 1.8-cineole*, 1,8_cineole, 1.8-cineole, 1,8-ineole, 1, 8-cineole, 1,8-cineole+, eucalyptol, 1_ 8-cineole, 1,8 cineol, 1_8-cineole, 1,8-cineole (cineole), 1,8-Cineole, 1,8 cineole (eucalyptol), 1,8-cineol/limonene, 1: 8-cineole, 1,8:cineole, cineol, 1-8, cineol,1-8, 1,8-cineole, cineole,1, 8-, 1-8:cineol, cineole
External chemical identifiers:
CID:CID_2758; ChEMBL:CHEMBL485259; ZINC:ZINC000000967566; SureChEMBL:SCHEMBL19622; MolPort-003-929-343
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Eucalyptol
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 154.25
Log P RDKit 2.74
Topological polar surface area (Å2) RDKit 9.23
Number of hydrogen bond acceptors RDKit 1
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 10
Number of heavy atoms RDKit 11
Number of heteroatoms RDKit 1
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 0
Number of sp3 hybridized carbon atoms RDKit 10
Shape complexity RDKit 1
Number of rotatable bonds RDKit 0
Number of aliphatic carbocycles RDKit 1
Number of aliphatic heterocycles RDKit 2
Number of aliphatic rings RDKit 3
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 3
Number of saturated carbocycles RDKit 1
Number of saturated heterocycles RDKit 2
Number of saturated rings RDKit 3
Number of Smallest Set of Smallest Rings (SSSR) RDKit 3
Eucalyptol
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 1
Ghose filter RDKit Failed
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 0.521026
Eucalyptol
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
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 -5.30
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
Eucalyptol
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_000692ENSG00000113161HMGCR3156ChEMBL
TAR_EXP_000703ENSG00000196639HRH13269ChEMBL
TAR_EXP_001587ENSG00000115353TACR16869ChEMBL
TAR_EXP_000760ENSG00000163464CXCR13577ChEMBL
TAR_EXP_000738ENSG00000158748HTR63362ChEMBL
TAR_EXP_000735ENSG00000166736HTR3A3359BindingDB, NPASS
TAR_EXP_001360ENSG00000004700RECQL5965NPASS
TAR_EXP_001458ENSG00000168398BDKRB2624ChEMBL
TAR_EXP_001518ENSG00000103546SLC6A26530ChEMBL
TAR_EXP_001519ENSG00000142319SLC6A36531ChEMBL
TAR_EXP_001520ENSG00000108576SLC6A46532ChEMBL
TAR_EXP_000015ENSG00000025434NR1H310062ChEMBL, NPASS
TAR_EXP_001585ENSG00000075073TACR26865ChEMBL
TAR_EXP_001592ENSG00000059377TBXAS16916ChEMBL
TAR_EXP_001631ENSG00000165409TSHR7253NPASS
TAR_EXP_001642ENSG00000121807CCR2729230ChEMBL
TAR_EXP_001669ENSG00000114812VIPR17433ChEMBL
TAR_EXP_001684ENSG00000104267CA2760ChEMBL
TAR_EXP_001715ENSG00000144481TRPM879054ChEMBL, NPASS
TAR_EXP_001727ENSG00000004948CALCR799ChEMBL
TAR_EXP_001753ENSG00000137752CASP1834ChEMBL
TAR_EXP_001811ENSG00000138735PDE5A8654ChEMBL
TAR_EXP_001837ENSG00000163394CCKAR886ChEMBL
TAR_EXP_000734ENSG00000147246HTR2C3358ChEMBL
TAR_EXP_000733ENSG00000135914HTR2B3357ChEMBL
TAR_EXP_000732ENSG00000102468HTR2A3356ChEMBL
TAR_EXP_000706ENSG00000291796APEX1328NPASS
TAR_EXP_000041ENSG00000147955SIGMAR110280ChEMBL
TAR_EXP_000081ENSG00000173198CYSLTR110800ChEMBL
TAR_EXP_000097ENSG00000108468CBX110951NPASS
TAR_EXP_000761ENSG00000180871CXCR23579ChEMBL
TAR_EXP_000127ENSG00000168539CHRM11128ChEMBL
TAR_EXP_000773ENSG00000169083AR367NPASS
TAR_EXP_000798ENSG00000055118KCNH23757ChEMBL
TAR_EXP_001299ENSG00000073756PTGS25743ChEMBL, NPASS
TAR_EXP_001298ENSG00000095303PTGS15742ChEMBL
TAR_EXP_001289ENSG00000169403PTAFR5724ChEMBL
TAR_EXP_001231ENSG00000102882MAPK35595ChEMBL
TAR_EXP_001230ENSG00000100030MAPK15594ChEMBL, NPASS
TAR_EXP_001207ENSG00000154229PRKCA5578ChEMBL
TAR_EXP_001206ENSG00000042088TDP155775NPASS
TAR_EXP_001186ENSG00000138814PPP3CA5530ChEMBL
TAR_EXP_001181ENSG00000166148AVPR1A552ChEMBL
TAR_EXP_001170ENSG00000112033PPARD5467NPASS
TAR_EXP_001031ENSG00000112312GMNN51053NPASS
TAR_EXP_001003ENSG00000112038OPRM14988ChEMBL
TAR_EXP_000704ENSG00000113749HRH23274ChEMBL
TAR_EXP_001002ENSG00000082556OPRK14986ChEMBL
TAR_EXP_001001ENSG00000116329OPRD14985ChEMBL
TAR_EXP_000988ENSG00000185149NPY2R4887ChEMBL
TAR_EXP_000987ENSG00000164128NPY1R4886ChEMBL
TAR_EXP_000888ENSG00000100985MMP94318ChEMBL
TAR_EXP_000883ENSG00000196611MMP14312ChEMBL
TAR_EXP_000881ENSG00000087085ACHE43ChEMBL
TAR_EXP_000863ENSG00000176136MC5R4161ChEMBL
TAR_EXP_000862ENSG00000166603MC4R4160ChEMBL
TAR_EXP_000861ENSG00000124089MC3R4159ChEMBL
TAR_EXP_000853ENSG00000276155MAPT4137NPASS
TAR_EXP_000851ENSG00000189221MAOA4128ChEMBL
TAR_EXP_000833ENSG00000160789LMNA4000NPASS
TAR_EXP_000822ENSG00000182866LCK3932ChEMBL
TAR_EXP_000786ENSG00000177606JUN3725NPASS
TAR_EXP_000130ENSG00000181072CHRM21129ChEMBL
TAR_EXP_001320ENSG00000262418PTPRC5788ChEMBL
TAR_EXP_000134ENSG00000180720CHRM41132ChEMBL
TAR_EXP_000387ENSG00000141736ERBB22064ChEMBL
TAR_EXP_000357ENSG00000277571ELANE1991ChEMBL
TAR_EXP_000348ENSG00000146648EGFR1956ChEMBL
TAR_EXP_000339ENSG00000151617EDNRA1909ChEMBL
TAR_EXP_000332ENSG00000180772AGTR2186ChEMBL
TAR_EXP_000258ENSG00000043591ADRB1153ChEMBL
TAR_EXP_000326ENSG00000151577DRD31814ChEMBL
TAR_EXP_000325ENSG00000149295DRD21813ChEMBL
TAR_EXP_000324ENSG00000184845DRD11812ChEMBL
TAR_EXP_000280ENSG00000160868CYP3A41576ChEMBL
TAR_EXP_000277ENSG00000130649CYP2E11571ChEMBL
TAR_EXP_000276ENSG00000272532CYP2D61565ChEMBL
TAR_EXP_000273ENSG00000138109CYP2C91559ChEMBL
TAR_EXP_000271ENSG00000165841CYP2C191557ChEMBL
TAR_EXP_000267ENSG00000188778ADRB3155ChEMBL
TAR_EXP_000133ENSG00000133019CHRM31131ChEMBL
TAR_EXP_000200ENSG00000163485ADORA1134ChEMBL
TAR_EXP_000203ENSG00000128271ADORA2A135ChEMBL
TAR_EXP_000214ENSG00000282608ADORA3140ChEMBL
TAR_EXP_000222ENSG00000112062MAPK141432ChEMBL
TAR_EXP_000265ENSG00000255974CYP2A61548ChEMBL
TAR_EXP_000263ENSG00000140505CYP1A21544ChEMBL
TAR_EXP_000233ENSG00000171873ADRA1D146ChEMBL
TAR_EXP_000243ENSG00000150594ADRA2A150ChEMBL
TAR_EXP_000249ENSG00000274286ADRA2B151ChEMBL
TAR_EXP_000250ENSG00000100448CTSG1511ChEMBL
TAR_EXP_000255ENSG00000184160ADRA2C152ChEMBL
TAR_EXP_000395ENSG00000091831ESR12099ChEMBL
TAR_EXP_000397ENSG00000140009ESR22100ChEMBL
TAR_EXP_000327ENSG00000069696DRD41815ChEMBL
TAR_EXP_000261ENSG00000169252ADRB2154ChEMBL
TAR_EXP_000645ENSG00000113580NR3C12908ChEMBL
TAR_EXP_000137ENSG00000184984CHRM51133ChEMBL
TAR_EXP_000177ENSG00000183813CCR41233ChEMBL
TAR_EXP_000178ENSG00000160791CCR51234ChEMBL
TAR_EXP_000187ENSG00000118432CNR11268ChEMBL
TAR_EXP_000554ENSG00000101347SAMHD125939ChEMBL
TAR_EXP_000515ENSG00000010810FYN2534ChEMBL
TAR_EXP_000461ENSG00000102755FLT12321ChEMBL