IMPPAT Phytochemical information: 
Farnesol
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-YFVJMOTDSA-N
DeepSMILES: OC/C=C/CC/C=C/CCC=CC)C)))))\C)))))\C
Functional groups: CO; 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:
(e, e)-farnesol, (e,e)-farnesol, (E,E)-Farnesol, Farnesol, trans-, trans-farnesol, (e, e )-farnesol, (e)(e)-farnesol, (e, e)-farnesolh, Farnesol,(EE)-, farnesol, trans-trans-farnesol, trans, trans-farnesol, trans farnesol, farnesol*, (e)-farnesol, farnesol , (E,E)-farnesol, Farnesol, e,e-farnesol, farnesol+, trans,trans-farnesol, trans,trans-Farnesol, (e, e) -farnesol
External chemical identifiers:
CID:CID_445070; ChEMBL:CHEMBL25308; ChEBI:CHEBI:16619; ZINC:ZINC000001532860; FDASRS:X23PI60R17; SureChEMBL:SCHEMBL58068; MolPort-001-769-747
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
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
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
Farnesol
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Moderately soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -3.92
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 1
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME Yes
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No
Farnesol
Human target proteins
Protein identifierHGNC symbolCombined score from STITCH database
ENSP00000369927AKR1C3700
ENSP00000303174UGT1A6700
ENSP00000304811UGT2B7700
ENSP00000304845UGT1A1700
ENSP00000305221UGT2B4700
ENSP00000311032CASP3938
ENSP00000346768UGT1A9700
ENSP00000352584AKR1B10700
ENSP00000362508UGT1A4700
ENSP00000367309MAOB800
ENSP00000220584FDFT1843
ENSP00000418532UGT1A3700
The human target proteins were predicted using STITCH, a database of Chemical-Protein interaction networks.