CAS RN: 28657-80-9
CINOXACIN
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS28657-80-9
- Purity/Analytical Methods: >99.0%
28657-80-9 / 1-ethyl-4-oxo-[1,3]dioxolo[4,5-g]cinnoline-3-carboxylic acid
Basic Information
CAS
28657-80-9
Multi CAS
No
Molecular Formula
C12H10N2O5
Molecular Weight
262.220000
Exact Mass
262.058971
InChI
InChI=1S/C12H10N2O5/c1-2-14-7-4-9-8(18-5-19-9)3-6(7)11(15)10(13-14)12(16)17/h3-4H,2,5H2,1H3,(H,16,17)
InChIKey
VDUWPHTZYNWKRN-UHFFFAOYSA-N
Physical Properties
Melting Point
261-262
261 °C
Physical Description
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
10
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
6
H-bond donors
1
Molar refractivity
64.76
TPSA
90.65
LogP / Solubility
WLOGP
0.84
MLOGP
0.75
XLogP3
2.1
Consensus LogP
1.23
Log S (ESOL)
-2.25
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.32
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.3
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.72
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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