IMPPAT Phytochemical information: 
beta-Farnesene
beta-Farnesene
Summary

SMILES: C=CC(=C)CC/C=C(/CCC=C(C)C)\C
InChI: InChI=1S/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9,12H,1,4,7-8,10-11H2,2-3,5H3/b15-12+
InChIKey: JSNRRGGBADWTMC-NTCAYCPXSA-N
DeepSMILES: C=CC=C)CC/C=C/CCC=CC)C)))))\C
Functional groups: C=CC(=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:
β-farnesenes, farnesene, beta, trans, (e)- β-farnesene, trans- β -farnesene, (e)-(b)-farnesene, trans beta farnesene, β- farnesene, Farnesene,trans beta-, β-farnesene, (e)-β- farnesene, β-farnesene*, trans‐β‐farnesene, (e)-β-farnesene, Farnesene trans-β-, (E)-beta-Farnesene, beta-farnesene, Farnesene,trans-beta-, (Ε)-beta-farnesene, (e)-beta-farnesene, beta-Farnesene, Farnesene,beta-, farnesene, beta, Farnesene, beta-, trans-β-farnesene, e-β-farnesene, beta Farnesene, trance-β-farnesene, trans-beta-farnesene, (3)-beta-farnesene, Farnesene, β-, Farnesene, β-trans-, (E)-beta-farnesene, beta-farnesene*, (e)- -farnesene, trans-β -farnesene, beta farnesene, e-beta-farnesene, e,β-farnesene
External chemical identifiers:
CID:CID_5281517; ChEBI:CHEBI:10418; ZINC:ZINC000001531533; FDASRS:E5STW643HU; SureChEMBL:SCHEMBL83306; MolPort-006-122-759
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
beta-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 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
beta-Farnesene
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 1
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 0.394675
beta-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 -3.27
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