CAS RN: 869357-68-6
ARRY-424704, ARRY-704
Product Availability
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5 package records4 with current stock3 grade groups
- Product code: starshine_CAS869357-68-6
- Purity/Analytical Methods: >99.0%
869357-68-6 / 2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1,5-dimethyl-6-oxopyridine-3-carboxamide
Basic Information
CAS
869357-68-6
Multi CAS
Yes
Molecular Formula
C16FH17In3O4
Molecular Weight
461.230000
Exact Mass
461.024780
InChI
InChI=1S/C16H17FIN3O4/c1-9-7-11(15(23)20-25-6-5-22)14(21(2)16(9)24)19-13-4-3-10(18)8-12(13)17/h3-4,7-8,19,22H,5-6H2,1-2H3,(H,20,23)
InChIKey
RWEVIPRMPFNTLO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.25
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
3
Molar refractivity
99.32
TPSA
92.59
LogP / Solubility
WLOGP
1.83
MLOGP
1.65
XLogP3
2.2
Consensus LogP
1.89
Log S (ESOL)
-3.81
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.67
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.9
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.23
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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