IMPPAT Phytochemical information: 
(2Z,6E)-Farnesol
(2Z,6E)-Farnesol
Summary

SMILES: OC/C=C(\CC/C=C(/CCC=C(C)C)\C)/C
InChI: InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3/b14-9+,15-11-
InChIKey: CRDAMVZIKSXKFV-PVMFERMNSA-N
DeepSMILES: OC/C=C\CC/C=C/CCC=CC)C)))))\C)))))/C
Functional groups: CO; C/C=C(\C)C; C/C=C(/C)C; CC=C(C)C
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like molecules
ClassyFire Class: Prenol lipids
ClassyFire Subclass: Sesquiterpenoids
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Sesquiterpenoids|Monoterpenoids
NP Classifier Class: Acyclic monoterpenoids|Farnesane sesquiterpenoids
Synonymous chemical names:
cis-trans farnesol, (z)-(e)-farnesol, (2z, 6e)-farnesol, z,e-farnesol, (2z)-(6e)-farnesol, 2z,6e-farnesol, (Z,E)-farnesol, (z,e)-farnesol, (2z,6e) farnesol, (2Z,6E)-Farnesol, Farnesol,(ZE)-, (z,e)- farnesol, cis trans-farnesol, (2z,ge)-farnesol, cis,trans-farnesol, (2,e)-farnesol, 2(z),6(e)-farnesol
External chemical identifiers:
CID:CID_1549108; ChEBI:CHEBI:16774; ZINC:ZINC000013507234; FDASRS:SQ4TI19PXT; SureChEMBL:SCHEMBL806894
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
(2Z,6E)-Farnesol
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 222.37
Log P RDKit 4.4
Topological polar surface area (Å2) RDKit 20.23
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 16
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 6
Number of sp3 hybridized carbon atoms RDKit 9
Shape complexity RDKit 0.6
Number of rotatable bonds RDKit 7
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
(2Z,6E)-Farnesol
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 Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.63303
(2Z,6E)-Farnesol
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
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 -3.70
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 1
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