CAS RN: 855291-54-2
ABT 107)
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS855291-54-2
- Purity/Analytical Methods: >99.0%
855291-54-2 / 5-[6-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]pyridazin-3-yl]-1H-indole
Basic Information
CAS
855291-54-2
Multi CAS
Yes
Molecular Formula
C19H20N4O
Molecular Weight
320.400000
Exact Mass
320.163711
InChI
InChI=1S/C19H20N4O/c1-2-16-15(5-8-20-16)11-14(1)17-3-4-19(22-21-17)24-18-12-23-9-6-13(18)7-10-23/h1-5,8,11,13,18,20H,6-7,9-10,12H2/t18-/m0/s1
InChIKey
LUKNJAQKVPBDSC-SFHVURJKSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
15
Fraction Csp3
0.37
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
92.9
TPSA
54.04
LogP / Solubility
WLOGP
3.1
MLOGP
2.74
XLogP3
2.6
Consensus LogP
2.81
Log S (ESOL)
-4.04
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.42
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.67
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.47
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
6.5
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