CAS RN: 28148-89-2
3-(beta-D-Galactopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-benzopyrylium chloride
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- Product code: starshine_CAS28148-89-2
- Purity/Analytical Methods: >99.0%
28148-89-2 / 2-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol chloride
Basic Information
CAS
28148-89-2
Multi CAS
Yes
Molecular Formula
C22H23ClO11
Molecular Weight
498.900000
Exact Mass
498.092889
InChI
InChI=1S/C22H22O11.ClH/c1-30-15-4-9(2-3-12(15)25)21-16(7-11-13(26)5-10(24)6-14(11)31-21)32-22-20(29)19(28)18(27)17(8-23)33-22;/h2-7,17-20,22-23,27-29H,8H2,1H3,(H2-,24,25,26);1H
InChIKey
VDTNZDSOEFSAIZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
34
Aromatic heavy atom count
16
Fraction Csp3
0.32
Rotatable bonds
5
H-bond acceptors
10
H-bond donors
7
Molar refractivity
112
TPSA
180.6
LogP / Solubility
WLOGP
-2.31
MLOGP
-2
XLogP3
-2.31
Consensus LogP
-2.21
Log S (ESOL)
-1.5
Class (ESOL)
Soluble
Log S (Ali)
-1.98
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.58
Class (SILICOS-IT)
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)
-7.4
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
5.5
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