CAS RN: 54141-72-9
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxy-6-methyl-oxa n-2-yl)oxy-chroman-4-one
Product Availability
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS54141-72-9
- Purity/Analytical Methods: >99.0%
54141-72-9 / (2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3-dihydrochromen-4-one
Basic Information
CAS
54141-72-9
Multi CAS
Yes
Molecular Formula
C21H22O11
Molecular Weight
450.400000
Exact Mass
450.116212
InChI
InChI=1S/C21H22O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-26,28-29H,1H3/t7-,15-,17+,18+,19-,20-,21-/m0/s1
InChIKey
ZROGCCBNZBKLEL-XEXNSLJOSA-N
Physical Properties
Melting Point
179 - 180 °C
Physical Description
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
12
Fraction Csp3
0.38
Rotatable bonds
3
H-bond acceptors
11
H-bond donors
7
Molar refractivity
104.47
TPSA
186.37
LogP / Solubility
WLOGP
0.04
MLOGP
0.06
XLogP3
0.4
Consensus LogP
0.17
Log S (ESOL)
-2.74
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.28
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-2.98
Class (SILICOS-IT)
Moderately 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)
-5.44
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6.5
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