99363-37-8 / 3-[[dimethyl(trimethylsilyloxy)silyl]oxy-methyl-trimethylsilyloxysilyl]propan-1-amine
Basic Information
CAS
99363-37-8
Multi CAS
No
Molecular Formula
C12H35NO3Si4
Molecular Weight
353.750000
Exact Mass
353.169400
InChI
InChI=1S/C12H35NO3Si4/c1-17(2,3)14-19(7,8)16-20(9,12-10-11-13)15-18(4,5)6/h10-13H2,1-9H3
InChIKey
BBIVGPXVEWZIAS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Fraction Csp3
1
Rotatable bonds
9
H-bond acceptors
4
H-bond donors
1
Molar refractivity
97.53
TPSA
53.71
LogP / Solubility
WLOGP
3.83
MLOGP
3.39
XLogP3
3.83
Consensus LogP
3.68
Log S (ESOL)
-3.85
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.23
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.22
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.16
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
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