CAS RN: 890128-81-1
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- Product code: starshine_CAS890128-81-1
- Purity/Analytical Methods: >99.0%
890128-81-1 / 6-[6-(hydroxymethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
Basic Information
CAS
890128-81-1
Multi CAS
No
Molecular Formula
C23F3H16N3O3
Molecular Weight
439.400000
Exact Mass
439.114376
InChI
InChI=1S/C23H16F3N3O3/c24-23(25,26)15-4-2-5-16(10-15)29-22(31)20-6-1-3-14-9-18(7-8-19(14)20)32-21-11-17(12-30)27-13-28-21/h1-11,13,30H,12H2,(H,29,31)
InChIKey
JNLSTLQFDDAULK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
22
Fraction Csp3
0.09
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
2
Molar refractivity
111.37
TPSA
84.34
LogP / Solubility
WLOGP
5.19
MLOGP
4.59
XLogP3
4.2
Consensus LogP
4.66
Log S (ESOL)
-6.01
Class (ESOL)
Insoluble
Log S (Ali)
-6.91
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.42
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.72
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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