IMPPAT Phytochemical information: 
(1E,4E,7E)-1,7-dimethylcyclodeca-1,4,7-triene

(1E,4E,7E)-1,7-dimethylcyclodeca-1,4,7-triene
Summary

SMILES: C/C/1=C\C/C=C/C/C(=C/CC1)/C
InChI: InChI=1S/C12H18/c1-11-7-4-3-5-8-12(2)10-6-9-11/h3-4,8-9H,5-7,10H2,1-2H3/b4-3+,11-9+,12-8+
InChIKey: HJFJPKDXNZHKGG-LFVGHESCSA-N
DeepSMILES: C/C=C\C/C=C/C/C=C/CC\%10)))/C
Scaffold Graph/Node/Bond level: C1=CCC=CCCC=CC1
Scaffold Graph/Node level: C1CCCCCCCCC1
Scaffold Graph level: C1CCCCCCCCC1
Functional groups: C/C=C(\C)C; C/C=C/C
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Hydrocarbons
ClassyFire Class: Unsaturated hydrocarbons
ClassyFire Subclass: Branched unsaturated hydrocarbons
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Sesquiterpenoids
NP Classifier Class: Humulane sesquiterpenoids
Synonymous chemical names:
1,7-Dimethylcyclodeca-1,4,7-triene, pregeijerene B
External chemical identifiers:
CID:CID_5320698; ZINC:ZINC000085973576
Chemical structure download


(1E,4E,7E)-1,7-dimethylcyclodeca-1,4,7-triene
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 162.28
Log P RDKit 4.01
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 12
Number of heavy atoms RDKit 12
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 6
Number of sp3 hybridized carbon atoms RDKit 6
Shape complexity RDKit 0.5
Number of rotatable bonds RDKit 0
Number of aliphatic carbocycles RDKit 1
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 1
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 1
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 1


(1E,4E,7E)-1,7-dimethylcyclodeca-1,4,7-triene
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 0.472025


(1E,4E,7E)-1,7-dimethylcyclodeca-1,4,7-triene
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 Low
Log Kp (Skin permeation, cm/s) SwissADME -4.89
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