IMPPAT Phytochemical information: 
Octa-2,4-dienoic acid, 7-(t-butyldimethylsilyloxy-, methyl ester

Octa-2,4-dienoic acid, 7-(t-butyldimethylsilyloxy-, methyl ester
Summary

SMILES: COC(=O)/C=C/C=C/CC(O[Si](C(C)(C)C)(C)C)C
InChI: InChI=1S/C15H28O3Si/c1-13(18-19(6,7)15(2,3)4)11-9-8-10-12-14(16)17-5/h8-10,12-13H,11H2,1-7H3/b9-8+,12-10+
InChIKey: PNQBEJGOMBNVCW-CDKJVOIVSA-N
DeepSMILES: COC=O)/C=C/C=C/CCO[Si]CC)C)C))C)C)))C
Functional groups: C/C=C/C=C/C(=O)OC; CO[Si](C)(C)C
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like molecules
ClassyFire Class: Fatty Acyls
ClassyFire Subclass: Fatty acid esters
Synonymous chemical names:
2,7-dimethyl-octa-2,4-dienoic-acid
External chemical identifiers:
CID:CID_5366636
Chemical structure download


Octa-2,4-dienoic acid, 7-(t-butyldimethylsilyloxy-, methyl ester
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 284.47
Log P RDKit 4.07
Topological polar surface area (Å2) RDKit 35.53
Number of hydrogen bond acceptors RDKit 3
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 15
Number of heavy atoms RDKit 19
Number of heteroatoms RDKit 4
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 0
Number of sp2 hybridized carbon atoms RDKit 5
Number of sp3 hybridized carbon atoms RDKit 10
Shape complexity RDKit 0.67
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


Octa-2,4-dienoic acid, 7-(t-butyldimethylsilyloxy-, methyl ester
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 0.319067


Octa-2,4-dienoic acid, 7-(t-butyldimethylsilyloxy-, methyl ester
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 -4.80
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 3
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME Yes
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No