CAS RN: 524-15-2
gamma-fagarine
Product Availability
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3 package records2 with current stock2 grade groups
- Product code: starshine_CAS524-15-2
- Purity/Analytical Methods: >99.0%
524-15-2 / 4,8-dimethoxyfuro[2,3-b]quinoline
Basic Information
CAS
524-15-2
Multi CAS
Yes
Molecular Formula
C13H11NO3
Molecular Weight
229.230000
Exact Mass
229.073893
InChI
InChI=1S/C13H11NO3/c1-15-10-5-3-4-8-11(10)14-13-9(6-7-17-13)12(8)16-2/h3-7H,1-2H3
InChIKey
KFBCTNNQFGONHB-UHFFFAOYSA-N
Physical Properties
Melting Point
142 °C
Physical Description
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
13
Fraction Csp3
0.15
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
64.62
TPSA
44.49
LogP / Solubility
WLOGP
3
MLOGP
2.64
XLogP3
2.9
Consensus LogP
2.85
Log S (ESOL)
-3.58
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.6
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.88
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.99
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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