IMPPAT Phytochemical information: 
Tetradecamethylhexasiloxane
Tetradecamethylhexasiloxane
Summary

SMILES: C[Si](O[Si](O[Si](C)(C)C)(C)C)(O[Si](O[Si](O[Si](C)(C)C)(C)C)(C)C)C
InChI: InChI=1S/C14H42O5Si6/c1-20(2,3)15-22(7,8)17-24(11,12)19-25(13,14)18-23(9,10)16-21(4,5)6/h1-14H3
InChIKey: ADANNTOYRVPQLJ-UHFFFAOYSA-N
DeepSMILES: C[Si]O[Si]O[Si]C)C)C)))C)C)))O[Si]O[Si]O[Si]C)C)C)))C)C)))C)C)))C
Functional groups: C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organometallic compounds
ClassyFire Class: Organometalloid compounds
ClassyFire Subclass: Organosilicon compounds
NP Classifier Biosynthetic pathway: Alkaloids
NP Classifier Superclass: Pseudoalkaloids
NP Classifier Class: Purine alkaloids
Synonymous chemical names:
hexasiloxane, tetradecamethyl
External chemical identifiers:
CID:CID_7875; ZINC:ZINC000195751265; FDASRS:2Z34S42KA0; SureChEMBL:SCHEMBL248185; MolPort-006-110-622
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Tetradecamethylhexasiloxane
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 459
Log P RDKit 5.55
Topological polar surface area (Å2) RDKit 46.15
Number of hydrogen bond acceptors RDKit 5
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 14
Number of heavy atoms RDKit 25
Number of heteroatoms RDKit 11
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 0
Number of sp3 hybridized carbon atoms RDKit 14
Shape complexity RDKit 1
Number of rotatable bonds RDKit 10
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
Tetradecamethylhexasiloxane
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 0.4
Tetradecamethylhexasiloxane
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 Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -4.17
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 Yes