CAS RN: 837424-39-2
YM 2447690
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS837424-39-2
- Purity/Analytical Methods: >99.0%
837424-39-2 / N-[(3-aminophenyl)methyl]-6-[4-[(3-fluorophenyl)methoxy]phenoxy]pyridine-3-carboxamide;dihydrochloride
Basic Information
CAS
837424-39-2
Multi CAS
Yes
Molecular Formula
C26H24CL2FN3O3
Molecular Weight
516.400000
Exact Mass
515.117875
InChI
InChI=1S/C26H22FN3O3.2ClH/c27-21-5-1-4-19(13-21)17-32-23-8-10-24(11-9-23)33-25-12-7-20(16-29-25)26(31)30-15-18-3-2-6-22(28)14-18;;/h1-14,16H,15,17,28H2,(H,30,31);2*1H
InChIKey
OCKIUNLKEPKCRE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
35
Aromatic heavy atom count
24
Fraction Csp3
0.08
Rotatable bonds
8
H-bond acceptors
5
H-bond donors
2
Molar refractivity
138.01
TPSA
86.47
LogP / Solubility
WLOGP
5.95
MLOGP
5.27
XLogP3
5.95
Consensus LogP
5.72
Log S (ESOL)
-6.77
Class (ESOL)
Insoluble
Log S (Ali)
-8.09
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.91
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.65
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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