CAS RN: 2199-32-8
4-TRIMETHYLSILYLBENZALDEHYDE
Product Availability
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3 package records0 with current stock1 grade group
- Product code: LINT887993
2199-32-8 / 4-trimethylsilylbenzaldehyde
Basic Information
CAS
2199-32-8
Multi CAS
No
Molecular Formula
C10H14OSi
Molecular Weight
178.300000
Exact Mass
178.081392
SMILES
C[Si](C)(C)C1=CC=C(C=C1)C=O
InChI
InChI=1S/C10H14OSi/c1-12(2,3)10-6-4-9(8-11)5-7-10/h4-8H,1-3H3
InChIKey
BPCNVZGALJUWSO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
54.81
TPSA
17.07
LogP / Solubility
WLOGP
2.04
MLOGP
1.8
XLogP3
2.04
Consensus LogP
1.96
Log S (ESOL)
-2.47
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.5
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.76
Class (SILICOS-IT)
Moderately 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)
-2.36
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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