CAS RN: 500-62-9
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4 package records0 with current stock1 grade group
- Product code: starshine_CAS500-62-9
- Purity/Analytical Methods: >99.0%
500-62-9 / 4-methoxy-6-[2-(4-methoxyphenyl)ethenyl]pyran-2-one
Basic Information
CAS
500-62-9
Multi CAS
Yes
Molecular Formula
C15H14O4
Molecular Weight
258.270000
Exact Mass
258.089209
InChI
InChI=1S/C15H14O4/c1-17-12-6-3-11(4-7-12)5-8-13-9-14(18-2)10-15(16)19-13/h3-10H,1-2H3
InChIKey
XLHIYUYCSMZCCC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.13
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
73.45
TPSA
48.67
LogP / Solubility
WLOGP
2.83
MLOGP
2.5
XLogP3
2.7
Consensus LogP
2.68
Log S (ESOL)
-3.43
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.72
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.17
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)
-2.29
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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- CAS RN: 500-92-5
- Product Code: SSC-156301
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