CAS RN: 2304503-05-5
NQO1 substrate
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS2304503-05-5
- Purity/Analytical Methods: >99.0%
2304503-05-5 / 6,7-difluoro-9-oxoindeno[1,2-b]pyrazine-2,3-dicarbonitrile
Basic Information
CAS
2304503-05-5
Multi CAS
No
Molecular Formula
C13H2F2N4O
Molecular Weight
268.180000
Exact Mass
268.019667
SMILES
C1=C2C(=CC(=C1F)F)C(=O)C3=NC(=C(N=C23)C#N)C#N
InChI
InChI=1S/C13H2F2N4O/c14-7-1-5-6(2-8(7)15)13(20)12-11(5)18-9(3-16)10(4-17)19-12/h1-2H
InChIKey
PZUSGRHVYDQLHR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
12
H-bond acceptors
5
Molar refractivity
60.25
TPSA
90.43
LogP / Solubility
WLOGP
1.71
MLOGP
1.51
XLogP3
1.6
Consensus LogP
1.61
Log S (ESOL)
-3.02
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.99
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.82
Class (SILICOS-IT)
Moderately 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)
-3.14
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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