CAS RN: 769158-12-5
2-CHLORO-6-FLUOROQUINAZOLIN-4(3H)-ONE
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS769158-12-5
- Purity/Analytical Methods: >99.0%
769158-12-5 / 2-chloro-6-fluoro-6H-quinazolin-4-one
Basic Information
CAS
769158-12-5
Multi CAS
Yes
Molecular Formula
C8H4CLFN2O
Molecular Weight
198.580000
Exact Mass
197.999619
InChI
InChI=1S/C8H4ClFN2O/c9-8-11-6-2-1-4(10)3-5(6)7(13)12-8/h1-3H,(H,11,12,13)
InChIKey
CBHYEOLZQCLMSY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Fraction Csp3
0.12
H-bond acceptors
2
Molar refractivity
47.85
TPSA
41.79
LogP / Solubility
WLOGP
1.4
MLOGP
1.23
XLogP3
1.7
Consensus LogP
1.44
Log S (ESOL)
-1.95
Class (ESOL)
Soluble
Log S (Ali)
-2.2
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.11
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)
-2.94
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
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