IMPPAT Phytochemical information: 
(1E,5e,8s,10r)-1,5-Dimethyl-8,10-di(prop-1-en-2-yl)cyclododeca-1,5-diene
(1E,5e,8s,10r)-1,5-Dimethyl-8,10-di(prop-1-en-2-yl)cyclododeca-1,5-diene
Summary

SMILES: C/C/1=C/C[C@@H](C[C@@H](CC/C(=C\CC1)/C)C(=C)C)C(=C)C
InChI: InChI=1S/C20H32/c1-15(2)19-12-10-17(5)8-7-9-18(6)11-13-20(14-19)16(3)4/h8,11,19-20H,1,3,7,9-10,12-14H2,2,4-6H3/b17-8-,18-11-/t19-,20+/m1/s1
InChIKey: CIJBIDDWTJGAAD-SPRGCWLUSA-N
DeepSMILES: C/C=C/C[C@@H]C[C@@H]CC/C=C\CC\%12)))/C))))C=C)C))))C=C)C
Scaffold Graph/Node/Bond level: C1=CCCCCCCC=CCC1
Scaffold Graph/Node level: C1CCCCCCCCCCC1
Scaffold Graph level: C1CCCCCCCCCCC1
Functional groups: C/C=C(/C)C; 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: Diterpenoids
NP Classifier Class: Cembrane diterpenoids
Synonymous chemical names:
(1e,5e,8s,10r)-1,5-Dimethyl-8,10-di(prop-1-en-2-yl)cyclododeca-1,5-diene
External chemical identifiers:
CID:CID_101316901
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
(1E,5e,8s,10r)-1,5-Dimethyl-8,10-di(prop-1-en-2-yl)cyclododeca-1,5-diene
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 272.48
Log P RDKit 6.62
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 2
Stereochemical complexity RDKit 0.1
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 8
Number of sp3 hybridized carbon atoms RDKit 12
Shape complexity RDKit 0.6
Number of rotatable bonds RDKit 2
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,5e,8s,10r)-1,5-Dimethyl-8,10-di(prop-1-en-2-yl)cyclododeca-1,5-diene
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 1
Lipinski’s rule of 5 filter RDKit Passed
Number of Ghose filter violations RDKit 1
Ghose filter RDKit Failed
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 0.495556
(1E,5e,8s,10r)-1,5-Dimethyl-8,10-di(prop-1-en-2-yl)cyclododeca-1,5-diene
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Poorly 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 -2.33
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 Yes
P-glycoprotein substrate SwissADME No