CAS RN: 70217-82-2
COELENTERAZINE 400 A
Product Availability
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS70217-82-2
- Purity/Analytical Methods: >99.0%
70217-82-2 / 2,8-dibenzyl-6-phenylimidazo[1,2-a]pyrazin-3-ol
Basic Information
CAS
70217-82-2
Multi CAS
Yes
Molecular Formula
C26H21N3O
Molecular Weight
391.500000
Exact Mass
391.168462
InChI
InChI=1S/C26H21N3O/c30-26-23(17-20-12-6-2-7-13-20)28-25-22(16-19-10-4-1-5-11-19)27-24(18-29(25)26)21-14-8-3-9-15-21/h1-15,18,30H,16-17H2
InChIKey
XNNYOKUWNAAJQW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
27
Fraction Csp3
0.08
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
1
Molar refractivity
118.58
TPSA
50.42
LogP / Solubility
WLOGP
5.28
MLOGP
4.67
XLogP3
6.2
Consensus LogP
5.38
Log S (ESOL)
-5.93
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.58
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.19
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.36
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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