CAS RN: 82-57-5
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7 package records7 with current stock2 grade groups
- Product code: starshine_CAS82-57-5
- Purity/Analytical Methods: >99.0%
82-57-5 / 4-methoxy-7-methylfuro[3,2-g]chromen-5-one
Basic Information
CAS
82-57-5
Multi CAS
No
Molecular Formula
C13H10O4
Molecular Weight
230.220000
Exact Mass
230.057909
InChI
InChI=1S/C13H10O4/c1-7-5-9(14)12-11(17-7)6-10-8(3-4-16-10)13(12)15-2/h3-6H,1-2H3
InChIKey
NZVQLVGOZRELTG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
13
Fraction Csp3
0.15
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
63.55
TPSA
52.58
LogP / Solubility
WLOGP
2.86
MLOGP
2.52
XLogP3
2.3
Consensus LogP
2.56
Log S (ESOL)
-3.57
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.51
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.65
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)
-2.1
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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