IMPPAT Phytochemical information: 
Silfiperfol-6-ene

Silfiperfol-6-ene
Summary

SMILES: C[C@@H]1CC[C@@]23[C@H]1CC[C@@]3(C)CC(=C2C)C
InChI: InChI=1S/C15H24/c1-10-5-8-15-12(3)11(2)9-14(15,4)7-6-13(10)15/h10,13H,5-9H2,1-4H3/t10-,13+,14+,15+/m1/s1
InChIKey: VIXZYZFZHINXMQ-KJEVXHAQSA-N
DeepSMILES: C[C@@H]CC[C@][C@H]5CC[C@@]5C)CC=C8C))C
Scaffold Graph/Node/Bond level: C1=CC23CCCC2CCC3C1
Scaffold Graph/Node level: C1CC2CCC3CCCC23C1
Scaffold Graph level: C1CC2CCC3CCCC23C1
Functional groups: CC(C)=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: Silphiperfolane sesquiterpenoids
Synonymous chemical names:
Silphiperfol-6-ene
External chemical identifiers:
CID:CID_10867444; ZINC:ZINC000146133093
Chemical structure download


Silfiperfol-6-ene
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 204.36
Log P RDKit 4.56
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 2
Number of sp3 hybridized carbon atoms RDKit 13
Shape complexity RDKit 0.87
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


Silfiperfol-6-ene
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 0.50741


Silfiperfol-6-ene
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 -4.40
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 1
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