CAS RN: 888478-45-3
Supinoxin
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5 package records5 with current stock1 grade group
- Product code: starshine_CAS888478-45-3
- Purity/Analytical Methods: >99.0%
888478-45-3 / 4-(3,5-dimethoxyphenyl)-N-(7-fluoro-3-methoxyquinoxalin-2-yl)piperazine-1-carboxamide
Basic Information
CAS
888478-45-3
Multi CAS
No
Molecular Formula
C22FH24N5O4
Molecular Weight
441.500000
Exact Mass
441.181232
InChI
InChI=1S/C22H24FN5O4/c1-30-16-11-15(12-17(13-16)31-2)27-6-8-28(9-7-27)22(29)26-20-21(32-3)25-18-5-4-14(23)10-19(18)24-20/h4-5,10-13H,6-9H2,1-3H3,(H,24,26,29)
InChIKey
KAKPGJJRYRYSTP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
16
Fraction Csp3
0.32
Rotatable bonds
5
H-bond acceptors
7
H-bond donors
1
Molar refractivity
118.4
TPSA
89.05
LogP / Solubility
WLOGP
3.15
MLOGP
2.8
XLogP3
2.7
Consensus LogP
2.88
Log S (ESOL)
-4.6
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.45
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.74
Class (SILICOS-IT)
Slightly soluble
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)
-3.18
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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