CAS RN: 56287-74-2
Afloqualone
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4 package records4 with current stock2 grade groups
- Product code: starshine_CAS56287-74-2
- Purity/Analytical Methods: >99.0%
56287-74-2 / 6-amino-2-(fluoromethyl)-3-(2-methylphenyl)quinazolin-4-one
Basic Information
CAS
56287-74-2
Multi CAS
No
Molecular Formula
C16FH14N3O
Molecular Weight
283.300000
Exact Mass
283.112090
InChI
InChI=1S/C16H14FN3O/c1-10-4-2-3-5-14(10)20-15(9-17)19-13-7-6-11(18)8-12(13)16(20)21/h2-8H,9,18H2,1H3
InChIKey
VDOSWXIDETXFET-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
16
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
81.3
TPSA
60.91
LogP / Solubility
WLOGP
2.75
MLOGP
2.43
XLogP3
2.2
Consensus LogP
2.46
Log S (ESOL)
-3.76
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.87
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.02
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.5
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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