IMPPAT Phytochemical information: 
Saikodiyne a

Saikodiyne a
Summary

SMILES: CCCCCC(/C=C/C#CC#C/C=C\CO)O
InChI: InChI=1S/C15H20O2/c1-2-3-9-12-15(17)13-10-7-5-4-6-8-11-14-16/h8,10-11,13,15-17H,2-3,9,12,14H2,1H3/b11-8-,13-10+
InChIKey: TXEUXMADTKQADQ-HIIDVJQZSA-N
DeepSMILES: CCCCCC/C=C/C#CC#C/C=C\CO))))))))))O
Functional groups: C/C=C\C#CC#C/C=C/C; CO
Chemical classification

Synonymous chemical names:
Saikodiyne A, saikodiyne a
External chemical identifiers:
CID:CID_177584641
Chemical structure download


Saikodiyne a
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 232.32
Log P RDKit 2.04
Topological polar surface area (Å2) RDKit 40.46
Number of hydrogen bond acceptors RDKit 2
Number of hydrogen bond donors RDKit 2
Number of carbon atoms RDKit 15
Number of heavy atoms RDKit 17
Number of heteroatoms RDKit 2
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 1
Stereochemical complexity RDKit 0.07
Number of sp hybridized carbon atoms RDKit 4
Number of sp2 hybridized carbon atoms RDKit 4
Number of sp3 hybridized carbon atoms RDKit 7
Shape complexity RDKit 0.64
Number of rotatable bonds RDKit 6
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


Saikodiyne a
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
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 Good
Pfizer 3/75 rule RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.54


Saikodiyne a
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 -5.61
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 1
CYP1A2 inhibitor SwissADME Yes
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No