CAS RN: 2743-14-8
11-Methoxyyangonin
Product Availability
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4 package records1 with current stock1 grade group
- Product code: starshine_CAS2743-14-8
- Purity/Analytical Methods: >99.0%
2743-14-8 / 6-[2-(3,4-dimethoxyphenyl)ethenyl]-4-methoxypyran-2-one
Basic Information
CAS
2743-14-8
Multi CAS
Yes
Molecular Formula
C16H16O5
Molecular Weight
288.290000
Exact Mass
288.099774
InChI
InChI=1S/C16H16O5/c1-18-13-9-12(21-16(17)10-13)6-4-11-5-7-14(19-2)15(8-11)20-3/h4-10H,1-3H3
InChIKey
GBJRDULCMRSYSL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.19
Rotatable bonds
5
H-bond acceptors
5
Molar refractivity
80
TPSA
57.9
LogP / Solubility
WLOGP
2.84
MLOGP
2.51
XLogP3
2.7
Consensus LogP
2.68
Log S (ESOL)
-3.51
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.97
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.49
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)
-2.47
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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