CAS RN: 71385-83-6
6”-O-ACETYLDAIDZIN
Product Availability
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2 package records1 with current stock2 grade groups
- Product code: starshine_CAS71385-83-6
- Purity/Analytical Methods: >99.0%
71385-83-6 / [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate
Basic Information
CAS
71385-83-6
Multi CAS
Yes
Molecular Formula
C23H22O10
Molecular Weight
458.400000
Exact Mass
458.121297
InChI
InChI=1S/C23H22O10/c1-11(24)30-10-18-20(27)21(28)22(29)23(33-18)32-14-6-7-15-17(8-14)31-9-16(19(15)26)12-2-4-13(25)5-3-12/h2-9,18,20-23,25,27-29H,10H2,1H3/t18-,20-,21+,22-,23-/m1/s1
InChIKey
ZMOZJTDOTOZVRT-DODNOZFWSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
16
Fraction Csp3
0.3
Rotatable bonds
5
H-bond acceptors
10
H-bond donors
4
Molar refractivity
113.53
TPSA
155.89
LogP / Solubility
WLOGP
0.92
MLOGP
0.84
XLogP3
0.7
Consensus LogP
0.82
Log S (ESOL)
-3.29
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.98
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4
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)
-4.87
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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