68937-54-2 / 2-[3-[[dimethyl(trimethylsilyloxy)silyl]oxy-methyl-trimethylsilyloxysilyl]propoxy]ethanol
Basic Information
CAS
68937-54-2
Multi CAS
Yes
Molecular Formula
C14H38O5Si4
Molecular Weight
398.790000
Exact Mass
398.179630
InChI
InChI=1S/C14H38O5Si4/c1-20(2,3)17-22(7,8)19-23(9,18-21(4,5)6)14-10-12-16-13-11-15/h15H,10-14H2,1-9H3
InChIKey
VLMQGQYYZKRGKB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Fraction Csp3
1
Rotatable bonds
12
H-bond acceptors
5
H-bond donors
1
Molar refractivity
106.38
TPSA
57.15
LogP / Solubility
WLOGP
3.88
MLOGP
3.44
XLogP3
3.88
Consensus LogP
3.73
Log S (ESOL)
-3.96
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.63
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.91
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
Yes
Log Kp (skin permeation)
-2.4
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
3
