CAS RN: 523-59-1
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5 package records3 with current stock1 grade group
- Product code: starshine_CAS523-59-1
- Purity/Analytical Methods: >99.0%
523-59-1 / 8,8-dimethylpyrano[2,3-f]chromen-2-one
Basic Information
CAS
523-59-1
Multi CAS
Yes
Molecular Formula
C14H12O3
Molecular Weight
228.240000
Exact Mass
228.078644
InChI
InChI=1S/C14H12O3/c1-14(2)8-7-10-11(17-14)5-3-9-4-6-12(15)16-13(9)10/h3-8H,1-2H3
InChIKey
QUVCQYQEIOLHFZ-UHFFFAOYSA-N
Physical Properties
Melting Point
119 - 120 °C
Physical Description
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
10
Fraction Csp3
0.21
H-bond acceptors
3
Molar refractivity
66.23
TPSA
39.44
LogP / Solubility
WLOGP
2.98
MLOGP
2.62
XLogP3
2.8
Consensus LogP
2.8
Log S (ESOL)
-3.57
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.58
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.61
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
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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