CAS RN: 83-95-4
skimmianine
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5 package records5 with current stock1 grade group
- Product code: starshine_CAS83-95-4
- Purity/Analytical Methods: >99.0%
83-95-4 / 4,7,8-trimethoxyfuro[2,3-b]quinoline
Basic Information
CAS
83-95-4
Multi CAS
Yes
Molecular Formula
C14H13NO4
Molecular Weight
259.260000
Exact Mass
259.084458
InChI
InChI=1S/C14H13NO4/c1-16-10-5-4-8-11(13(10)18-3)15-14-9(6-7-19-14)12(8)17-2/h4-7H,1-3H3
InChIKey
SLSIBLKBHNKZTB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
13
Fraction Csp3
0.21
Rotatable bonds
3
H-bond acceptors
5
Molar refractivity
71.17
TPSA
53.72
LogP / Solubility
WLOGP
3.01
MLOGP
2.65
XLogP3
2.8
Consensus LogP
2.82
Log S (ESOL)
-3.65
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.86
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.2
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.17
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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