CAS RN: 17398-16-2
2-Ethyl-3,5,6-trimethylpyrazine
Product Availability
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3 package records1 with current stock1 grade group
- Product code: LINE895792
17398-16-2 / 2-ethyl-3,5,6-trimethylpyrazine
Basic Information
CAS
17398-16-2
Multi CAS
No
Molecular Formula
C9H14N2
Molecular Weight
150.220000
Exact Mass
150.115698
SMILES
CCC1=NC(=C(N=C1C)C)C
InChI
InChI=1S/C9H14N2/c1-5-9-8(4)10-6(2)7(3)11-9/h5H2,1-4H3
InChIKey
FPOLJKZKOKXIFE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
45.62
TPSA
25.78
LogP / Solubility
WLOGP
1.96
MLOGP
1.72
XLogP3
1.8
Consensus LogP
1.83
Log S (ESOL)
-2.35
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.21
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.39
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)
-2.24
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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