CAS RN: 30113-37-2
MALVIDIN-3-GALACTOSIDE CHLORIDE
Product Availability
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2 package records1 with current stock2 grade groups
- Product code: starshine_CAS30113-37-2
- Purity/Analytical Methods: >99.0%
30113-37-2 / (2S,3R,4S,5R,6R)-2-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol chloride
Basic Information
CAS
30113-37-2
Multi CAS
Yes
Molecular Formula
C23H25CLO12
Molecular Weight
528.900000
Exact Mass
528.103454
InChI
InChI=1S/C23H24O12.ClH/c1-31-14-3-9(4-15(32-2)18(14)27)22-16(7-11-12(26)5-10(25)6-13(11)33-22)34-23-21(30)20(29)19(28)17(8-24)35-23;/h3-7,17,19-21,23-24,28-30H,8H2,1-2H3,(H2-,25,26,27);1H/t17-,19+,20+,21-,23-;/m1./s1
InChIKey
YDIKCZBMBPOGFT-PWUSVEHZSA-N
Computed Properties
Structural Parameters
Heavy atom count
36
Aromatic heavy atom count
16
Fraction Csp3
0.35
Rotatable bonds
6
H-bond acceptors
11
H-bond donors
7
Molar refractivity
118.55
TPSA
189.83
LogP / Solubility
WLOGP
-2.3
MLOGP
-1.99
XLogP3
-2.3
Consensus LogP
-2.2
Log S (ESOL)
-1.6
Class (ESOL)
Soluble
Log S (Ali)
-2.23
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-1.91
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)
-7.58
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7
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