IMPPAT Phytochemical information: 
1,6-Diphenyl-1,5-hexadiene

1,6-Diphenyl-1,5-hexadiene
Summary

SMILES: C(/C=C/c1ccccc1)C/C=C/c1ccccc1
InChI: InChI=1S/C18H18/c1(5-11-17-13-7-3-8-14-17)2-6-12-18-15-9-4-10-16-18/h3-16H,1-2H2/b11-5+,12-6+
InChIKey: GXBNHFMSIXKWHZ-YDWXAUTNSA-N
DeepSMILES: C/C=C/cccccc6))))))))C/C=C/cccccc6
Scaffold Graph/Node/Bond level: C(=Cc1ccccc1)CCC=Cc1ccccc1
Scaffold Graph/Node level: C(CCCC1CCCCC1)CCC1CCCCC1
Scaffold Graph level: C(CCCC1CCCCC1)CCC1CCCCC1
Functional groups: c/C=C/C
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Benzenoids
ClassyFire Class: Benzene and substituted derivatives
ClassyFire Subclass: Styrenes
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
Synonymous chemical names:
benzene,1,1’-(1,5-hexadiene-1,6-diyl)bis
External chemical identifiers:
CID:CID_5370615; ZINC:ZINC000068564396; SureChEMBL:SCHEMBL7568412
Chemical structure download


1,6-Diphenyl-1,5-hexadiene
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 234.34
Log P RDKit 5.19
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 18
Number of heavy atoms RDKit 18
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 16
Number of sp3 hybridized carbon atoms RDKit 2
Shape complexity RDKit 0.11
Number of rotatable bonds RDKit 5
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 0
Number of aromatic carbocycles RDKit 2
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 2
Total number of rings RDKit 2
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 2


1,6-Diphenyl-1,5-hexadiene
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 0.62


1,6-Diphenyl-1,5-hexadiene
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Moderately soluble
Solubility class [Silicos-IT] SwissADME Moderately soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME Low
Log Kp (Skin permeation, cm/s) SwissADME -3.44
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 0
CYP1A2 inhibitor SwissADME Yes
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME Yes
CYP2D6 inhibitor SwissADME Yes
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No