CAS RN: 612487-72-6
AZD 1080
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9 package records7 with current stock4 grade groups
- Product code: starshine_CAS612487-72-6
- Purity/Analytical Methods: >99.0%
612487-72-6 / 3-[5-(morpholin-4-ylmethyl)-2-pyridinyl]-2-oxo-1,3-dihydroindole-5-carbonitrile
Basic Information
CAS
612487-72-6
Multi CAS
Yes
Molecular Formula
C19H18N4O2
Molecular Weight
334.400000
Exact Mass
334.142976
InChI
InChI=1S/C19H18N4O2/c20-10-13-1-3-16-15(9-13)18(19(24)22-16)17-4-2-14(11-21-17)12-23-5-7-25-8-6-23/h1-4,9,11,22,24H,5-8,12H2
InChIKey
BLTVBQXJFVRPFK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.32
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
91.96
TPSA
78.25
LogP / Solubility
WLOGP
1.87
MLOGP
1.66
XLogP3
0.6
Consensus LogP
1.38
Log S (ESOL)
-3.25
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.65
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.75
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.43
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5
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