IMPPAT Phytochemical information: 
2,6,11,15-Tetramethyl-hexadeca-2,6,8,10,14-pentaene
2,6,11,15-Tetramethyl-hexadeca-2,6,8,10,14-pentaene
Summary

SMILES: C/C(=C\C=C\C=C(\CCC=C(C)C)/C)/CCC=C(C)C
InChI: InChI=1S/C20H32/c1-17(2)11-9-15-19(5)13-7-8-14-20(6)16-10-12-18(3)4/h7-8,11-14H,9-10,15-16H2,1-6H3/b8-7+,19-13+,20-14+
InChIKey: ZUXCVSSOFQSXFF-LAJGPCJBSA-N
DeepSMILES: C/C=C\C=C\C=C\CCC=CC)C)))))/C))))))/CCC=CC)C
Functional groups: 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: Diterpenoids
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Apocarotenoids
NP Classifier Class: Apocarotenoids (C30, Ψ-Ψ)
Synonymous chemical names:
(6e,8e,10e)-2,6,11,15-tetramethyl-2,6,8,10,14-hexadecapentaene
External chemical identifiers:
CID:CID_5365927
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
2,6,11,15-Tetramethyl-hexadeca-2,6,8,10,14-pentaene
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 272.48
Log P RDKit 6.93
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 20
Number of heavy atoms RDKit 20
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 10
Number of sp3 hybridized carbon atoms RDKit 10
Shape complexity RDKit 0.5
Number of rotatable bonds RDKit 8
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
2,6,11,15-Tetramethyl-hexadeca-2,6,8,10,14-pentaene
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 1
Ghose rule RDKit Failed
Veber rule RDKit Good
Egan rule RDKit Bad
GSK 4/400 rule RDKit Bad
Pfizer 3/75 rule RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.33
2,6,11,15-Tetramethyl-hexadeca-2,6,8,10,14-pentaene
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 Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -5.89
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 No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No