CAS RN: 518-96-7
IsoMaculosidine
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS518-96-7
- Purity/Analytical Methods: >99.0%
518-96-7 / 6,8-dimethoxy-9-methylfuro[2,3-b]quinolin-4-one
Basic Information
CAS
518-96-7
Multi CAS
Yes
Molecular Formula
C14H13NO4
Molecular Weight
259.260000
Exact Mass
259.084458
InChI
InChI=1S/C14H13NO4/c1-15-12-10(6-8(17-2)7-11(12)18-3)13(16)9-4-5-19-14(9)15/h4-7H,1-3H3
InChIKey
FXHBKLQQNAGNJN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
13
Fraction Csp3
0.21
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
72.07
TPSA
53.6
LogP / Solubility
WLOGP
2.3
MLOGP
2.03
XLogP3
2.5
Consensus LogP
2.28
Log S (ESOL)
-3.27
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.35
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.5
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)
-2.67
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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