27306-78-1 / 3-(2-methoxyethoxy)propyl-methyl-bis(trimethylsilyloxy)silane
Basic Information
CAS
27306-78-1
Multi CAS
No
Molecular Formula
C13H34O4Si3
Molecular Weight
338.660000
Exact Mass
338.176489
SMILES
COCCOCCC[Si](C)(O[Si](C)(C)C)O[Si](C)(C)C
InChI
InChI=1S/C13H34O4Si3/c1-14-11-12-15-10-9-13-20(8,16-18(2,3)4)17-19(5,6)7/h9-13H2,1-8H3
InChIKey
JQRXTVACLHSVTF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Fraction Csp3
1
Rotatable bonds
11
H-bond acceptors
4
Molar refractivity
92.6
TPSA
36.92
LogP / Solubility
WLOGP
3.81
MLOGP
3.37
XLogP3
3.81
Consensus LogP
3.66
Log S (ESOL)
-3.62
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.09
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.35
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.08
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
