CAS RN: 5128-43-8
5,7-diacetoxy-3,4′,8-trimethoxyflavone
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS5128-43-8
- Purity/Analytical Methods: >99.0%
5128-43-8 / [7-acetyloxy-3,8-dimethoxy-2-(4-methoxyphenyl)-4-oxochromen-5-yl] acetate
Basic Information
CAS
5128-43-8
Multi CAS
Yes
Molecular Formula
C22H20O9
Molecular Weight
428.400000
Exact Mass
428.110732
InChI
InChI=1S/C22H20O9/c1-11(23)29-15-10-16(30-12(2)24)20(27-4)21-17(15)18(25)22(28-5)19(31-21)13-6-8-14(26-3)9-7-13/h6-10H,1-5H3
InChIKey
PKVJLPXCFDHGEY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
16
Fraction Csp3
0.23
Rotatable bonds
6
H-bond acceptors
9
Molar refractivity
110.19
TPSA
110.5
LogP / Solubility
WLOGP
3.34
MLOGP
2.96
XLogP3
2.8
Consensus LogP
3.03
Log S (ESOL)
-4.58
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.48
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.93
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.96
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
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- Product Code: SSC-158157
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![CAS 5130-29-0 (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/5130-29-0.gif)
