CAS RN: 204326-43-2
NS-2028
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5 package records4 with current stock1 grade group
- Product code: starshine_CAS204326-43-2
- Purity/Analytical Methods: >99.0%
204326-43-2 / 8-bromo-4H-[1,2,4]oxadiazolo[3,4-c][1,4]benzoxazin-1-one
Basic Information
CAS
204326-43-2
Multi CAS
No
Molecular Formula
C9H5BrN2O3
Molecular Weight
269.050000
Exact Mass
267.948350
SMILES
C1C2=NOC(=O)N2C3=C(O1)C=CC(=C3)Br
InChI
InChI=1S/C9H5BrN2O3/c10-5-1-2-7-6(3-5)12-8(4-14-7)11-15-9(12)13/h1-3H,4H2
InChIKey
MUDRLQRJCGJJTB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
11
Fraction Csp3
0.11
H-bond acceptors
5
Molar refractivity
54.13
TPSA
57.26
LogP / Solubility
WLOGP
1.48
MLOGP
1.31
XLogP3
2
Consensus LogP
1.6
Log S (ESOL)
-2.98
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.84
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.64
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.31
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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- Product Code: starshine_CAS20434-92-8
- Purity/Analytical method: >99.0%
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