CAS RN: 87039-48-3
6-Methoxy-5-nitroquinazoline
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS87039-48-3
- Purity/Analytical Methods: >99.0%
87039-48-3 / 6-methoxy-5-nitroquinazoline
Basic Information
CAS
87039-48-3
Multi CAS
No
Molecular Formula
C9H7N3O3
Molecular Weight
205.170000
Exact Mass
205.048741
InChI
InChI=1S/C9H7N3O3/c1-15-8-3-2-7-6(4-10-5-11-7)9(8)12(13)14/h2-5H,1H3
InChIKey
CNDJORSHNJUFTO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
10
Fraction Csp3
0.11
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
52.74
TPSA
78.15
LogP / Solubility
WLOGP
1.55
MLOGP
1.36
XLogP3
1.3
Consensus LogP
1.4
Log S (ESOL)
-2.45
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.36
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.52
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.87
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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