CAS RN: 1486-69-7
3-O-Methylquercetin tetraacetate
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS1486-69-7
- Purity/Analytical Methods: >99.0%
1486-69-7 / [2-acetyloxy-4-(5,7-diacetyloxy-3-methoxy-4-oxochromen-2-yl)phenyl] acetate
Basic Information
CAS
1486-69-7
Multi CAS
No
Molecular Formula
C24H20O11
Molecular Weight
484.400000
Exact Mass
484.100561
SMILES
CC(=O)OC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C=C3OC(=O)C)OC(=O)C)OC)OC(=O)C
InChI
InChI=1S/C24H20O11/c1-11(25)31-16-9-19(34-14(4)28)21-20(10-16)35-23(24(30-5)22(21)29)15-6-7-17(32-12(2)26)18(8-15)33-13(3)27/h6-10H,1-5H3
InChIKey
IRJPBMYKKVBCHS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
35
Aromatic heavy atom count
16
Fraction Csp3
0.21
Rotatable bonds
6
H-bond acceptors
11
Molar refractivity
119.71
TPSA
144.64
LogP / Solubility
WLOGP
3.17
MLOGP
2.82
XLogP3
2.4
Consensus LogP
2.8
Log S (ESOL)
-4.78
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.82
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.16
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
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)
-3.42
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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