CAS RN: 4291-60-5
ACACETIN-7-GLUCOSIDE
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7 package records7 with current stock2 grade groups
- Product code: starshine_CAS4291-60-5
- Purity/Analytical Methods: >99.0%
4291-60-5 / 5-hydroxy-2-(4-methoxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Basic Information
CAS
4291-60-5
Multi CAS
Yes
Molecular Formula
C22H22O10
Molecular Weight
446.400000
Exact Mass
446.121297
InChI
InChI=1S/C22H22O10/c1-29-11-4-2-10(3-5-11)15-8-14(25)18-13(24)6-12(7-16(18)31-15)30-22-21(28)20(27)19(26)17(9-23)32-22/h2-8,17,19-24,26-28H,9H2,1H3/t17-,19-,20+,21-,22-/m1/s1
InChIKey
NLZCOTZRUWYPTP-MIUGBVLSSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
16
Fraction Csp3
0.32
Rotatable bonds
5
H-bond acceptors
10
H-bond donors
5
Molar refractivity
110.53
TPSA
159.05
LogP / Solubility
WLOGP
0.35
MLOGP
0.34
XLogP3
0.3
Consensus LogP
0.33
Log S (ESOL)
-2.87
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.48
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.45
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.19
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5.5
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