IMPPAT Phytochemical information: 
Trimethylsilyl-meso-inositol

Trimethylsilyl-meso-inositol
Summary

SMILES: C[Si](OC1C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C(C1O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)(C)C
InChI: InChI=1S/C24H60O6Si6/c1-31(2,3)25-19-20(26-32(4,5)6)22(28-34(10,11)12)24(30-36(16,17)18)23(29-35(13,14)15)21(19)27-33(7,8)9/h19-24H,1-18H3
InChIKey: FRTKXRNTVMCAKI-UHFFFAOYSA-N
DeepSMILES: C[Si]OCCO[Si]C)C)C)))CO[Si]C)C)C)))CCC6O[Si]C)C)C))))O[Si]C)C)C))))O[Si]C)C)C))))))))C)C
Scaffold Graph/Node/Bond level: C1CCCCC1
Scaffold Graph/Node level: C1CCCCC1
Scaffold Graph level: C1CCCCC1
Functional groups: CO[Si](C)(C)C
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organic oxygen compounds
ClassyFire Class: Organooxygen compounds
ClassyFire Subclass: Alcohols and polyols
NP Classifier Biosynthetic pathway: Alkaloids
Synonymous chemical names:
1,2,3,4,5,6-hexakis-o-(trimethylsilyl) myo-inositol
External chemical identifiers:
CID:CID_520232
Chemical structure download


Trimethylsilyl-meso-inositol
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 613.25
Log P RDKit 7.32
Topological polar surface area (Å2) RDKit 55.38
Number of hydrogen bond acceptors RDKit 6
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 24
Number of heavy atoms RDKit 36
Number of heteroatoms RDKit 12
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 24
Shape complexity RDKit 1
Number of rotatable bonds RDKit 12
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 1
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 1
Number of Smallest Set of Smallest Rings (SSSR) RDKit 1


Trimethylsilyl-meso-inositol
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 2
Lipinski’s rule of 5 RDKit Failed
Number of Ghose rule violations RDKit 4
Ghose rule RDKit Failed
Veber rule RDKit Bad
Egan rule RDKit Bad
GSK 4/400 rule RDKit Bad
Pfizer 3/75 rule RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.22


Trimethylsilyl-meso-inositol
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 -4.33
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