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 properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 RDKit Passed
Number of Ghose rule violations RDKit 1
Ghose rule RDKit Failed
Veber rule RDKit Good
Egan rule RDKit Good
GSK 4/400 rule RDKit Good
Pfizer 3/75 rule RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.52
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
Human target proteins
Protein identifierHGNC symbolCombined score from STITCH database
ENSP00000337915CYP3A4800
ENSP00000262209TRPA1837
ENSP00000323926TRPM8918
ENSP00000222982CYP3A5700
The human target proteins were predicted using STITCH, a database of Chemical-Protein interaction networks.