CAS RN: 3844-94-8
1-Trimethylsilyl-1-hexyne
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS3844-94-8
- Purity/Analytical Methods: >99.0%
3844-94-8 / hex-1-ynyl(trimethyl)silane
Basic Information
CAS
3844-94-8
Multi CAS
No
Molecular Formula
C9H18Si
Molecular Weight
154.320000
Exact Mass
154.117777
InChI
InChI=1S/C9H18Si/c1-5-6-7-8-9-10(2,3)4/h5-7H2,1-4H3
InChIKey
SFCRJYVNDZSYCT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Fraction Csp3
0.78
Rotatable bonds
2
Molar refractivity
50.65
TPSA
0.0000
LogP / Solubility
WLOGP
3.06
MLOGP
2.69
XLogP3
3.06
Consensus LogP
2.94
Log S (ESOL)
-2.59
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.03
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.44
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.49
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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