IMPPAT Phytochemical information: 
Silphiperfol-4,7(14)-diene

Silphiperfol-4,7(14)-diene
Summary

SMILES: CC1CCC23C1CCC3(C)C=C(C2=C)C
InChI: InChI=1S/C15H22/c1-10-5-8-15-12(3)11(2)9-14(15,4)7-6-13(10)15/h9-10,13H,3,5-8H2,1-2,4H3
InChIKey: WBXUOIDEYMLLNE-UHFFFAOYSA-N
DeepSMILES: CCCCCC5CCC5C)C=CC8=C))C
Scaffold Graph/Node/Bond level: C=C1C=CC2CCC3CCCC123
Scaffold Graph/Node level: CC1CCC2CCC3CCCC132
Scaffold Graph level: CC1CCC2CCC3CCCC132
Functional groups: C=C1CCC=C1C
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: Silphiperfolane sesquiterpenoids
Synonymous chemical names:
silphiperfol-4,7(14)-diene
Chemical structure download


Silphiperfol-4,7(14)-diene
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 202.34
Log P RDKit 4.34
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 4
Stereochemical complexity RDKit 0.27
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 4
Number of sp3 hybridized carbon atoms RDKit 11
Shape complexity RDKit 0.73
Number of rotatable bonds RDKit 0
Number of aliphatic carbocycles RDKit 3
Number of aliphatic heterocycles RDKit 0
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 2
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 2
Number of Smallest Set of Smallest Rings (SSSR) RDKit 3


Silphiperfol-4,7(14)-diene
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 0.548056


Silphiperfol-4,7(14)-diene
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 No
Gastrointestinal absorption SwissADME Low
Log Kp (Skin permeation, cm/s) SwissADME -4.27
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 0
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME Yes
CYP2C9 inhibitor SwissADME Yes
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No