CAS RN: 59108-43-9
8-BROMO-2-(TRIFLUOROMETHYL)QUINOLIN-4-OL
Product Availability
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3 package records3 with current stock2 grade groups
- Product code: starshine_CAS59108-43-9
- Purity/Analytical Methods: >99.0%
59108-43-9 / 8-bromo-2-(trifluoromethyl)-1H-quinolin-4-one
Basic Information
CAS
59108-43-9
Multi CAS
No
Molecular Formula
BC10H5NORf3
Molecular Weight
292.050000
Exact Mass
290.950660
InChI
InChI=1S/C10H5BrF3NO/c11-6-3-1-2-5-7(16)4-8(10(12,13)14)15-9(5)6/h1-4H,(H,15,16)
InChIKey
WVDMDQACCBVSTK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
10
Fraction Csp3
0.1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
57.27
TPSA
32.86
LogP / Solubility
WLOGP
3.31
MLOGP
2.92
XLogP3
3.1
Consensus LogP
3.11
Log S (ESOL)
-4.2
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.34
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.31
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.15
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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