CAS RN: 628690-75-5
TP-003
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS628690-75-5
- Purity/Analytical Methods: >99.0%
628690-75-5 / 5-fluoro-2-[2-fluoro-5-[8-fluoro-7-(2-hydroxypropan-2-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]benzonitrile
Basic Information
CAS
628690-75-5
Multi CAS
No
Molecular Formula
C23F3H16N3O
Molecular Weight
407.400000
Exact Mass
407.124547
InChI
InChI=1S/C23H16F3N3O/c1-23(2,30)18-7-8-29-20(12-28-22(29)21(18)26)13-3-6-19(25)17(10-13)16-5-4-15(24)9-14(16)11-27/h3-10,12,30H,1-2H3
InChIKey
SJMMDWXJSSJHOQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
21
Fraction Csp3
0.13
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
105.9
TPSA
61.32
LogP / Solubility
WLOGP
5.18
MLOGP
4.59
XLogP3
4.8
Consensus LogP
4.86
Log S (ESOL)
-5.95
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.64
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.97
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.52
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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