IMPPAT Phytochemical information: 
alpha-Farnesene
alpha-Farnesene
Summary

SMILES: C=C/C(=C/C/C=C(/CCC=C(C)C)\C)/C
InChI: InChI=1S/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9-10,12H,1,7-8,11H2,2-5H3/b14-10+,15-12+
InChIKey: CXENHBSYCFFKJS-VDQVFBMKSA-N
DeepSMILES: C=C/C=C/C/C=C/CCC=CC)C)))))\C)))))/C
Functional groups: C=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
NP Classifier Class: Farnesane sesquiterpenoids
Synonymous chemical names:
(E)-alpha-farnesene, Farnesene, Farnesene,α-, e,e, α-farnesene, alpha farnesene, Farnesene,alpha-, α-farneseneb, Farnesene,alpha., (E,E)-alpha-Farnesene, (e,e)-α-farnesne, α-farnesene *, Farnesene.α.-, α- farnesene“, â-farnesene, alpha-Farnesene, (e,e)-alpha-farnesene, a-farnesene, α--farnesene, (e,e)-α-farnesene, alpha-farnesene*, (e),(e)-α-farnesene, e,e-alpha-farnesene, α-farnesene (e,e), α-farnesene, (e,e)-á-farnesene, Alpha-Farnesene, farnesene, Farnesene, alpha-, α- farnesene, α- farnesene*, similar to α-farnesene, (e,e)-α- farnesene, alpha-farnesene *, 3e,6e-alpha-farnesene, (e,e)-α-famesene5, *α-farnesene, alpha-farnesene, (E,E)-alpha-farnesene, farnesene, alpha
External chemical identifiers:
CID:CID_5281516; ChEMBL:CHEMBL3182226; ChEBI:CHEBI:10280; ZINC:ZINC000001531529; FDASRS:7E1785CZ0H; SureChEMBL:SCHEMBL83662
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
alpha-Farnesene
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 204.36
Log P RDKit 5.2
Topological polar surface area (Å2) RDKit 0
Number of hydrogen bond acceptors RDKit 0
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 15
Number of heavy atoms RDKit 15
Number of heteroatoms RDKit 0
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 8
Number of sp3 hybridized carbon atoms RDKit 7
Shape complexity RDKit 0.47
Number of rotatable bonds RDKit 6
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
alpha-Farnesene
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 1
Lipinski’s rule of 5 RDKit Passed
Number of Ghose rule violations RDKit 0
Ghose rule RDKit Passed
Veber rule RDKit Good
Egan rule RDKit Good
GSK 4/400 rule RDKit Bad
Pfizer 3/75 rule RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.41
alpha-Farnesene
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 No
Gastrointestinal absorption SwissADME Low
Log Kp (Skin permeation, cm/s) SwissADME -3.20
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 2
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