CAS RN: 76494-51-4
Ligustrazine Hydrochloride
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS76494-51-4
- Purity/Analytical Methods: >99.0%
76494-51-4 / 2,3,5,6-tetramethylpyrazine;hydrochloride
Basic Information
CAS
76494-51-4
Multi CAS
Yes
Molecular Formula
C8H13CLN2
Molecular Weight
172.650000
Exact Mass
172.076726
InChI
InChI=1S/C8H12N2.ClH/c1-5-6(2)10-8(4)7(3)9-5;/h1-4H3;1H
InChIKey
RQKFOGXUTRDQPB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.5
H-bond acceptors
2
H-bond donors
1
Molar refractivity
48.23
TPSA
25.78
LogP / Solubility
WLOGP
2.13
MLOGP
1.87
XLogP3
2.13
Consensus LogP
2.04
Log S (ESOL)
-2.66
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.52
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.55
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)
-2.26
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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