CAS RN: 943540-75-8
J&J Ex-61
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2 package records1 with current stock2 grade groups
- Product code: starshine_CAS943540-75-8
- Purity/Analytical Methods: >99.0%
943540-75-8 / 6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline
Basic Information
CAS
943540-75-8
Multi CAS
Yes
Molecular Formula
C19F2H13N7
Molecular Weight
377.300000
Exact Mass
377.120050
InChI
InChI=1S/C19H13F2N7/c1-27-11-13(10-23-27)16-6-7-17-24-25-18(28(17)26-16)19(20,21)14-4-5-15-12(9-14)3-2-8-22-15/h2-11H,1H3
InChIKey
JRWCBEOAFGHNNU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
24
Fraction Csp3
0.11
Rotatable bonds
3
H-bond acceptors
7
Molar refractivity
97.72
TPSA
73.79
LogP / Solubility
WLOGP
3.21
MLOGP
2.85
XLogP3
2.1
Consensus LogP
2.72
Log S (ESOL)
-4.64
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.97
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.14
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.74
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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