CAS RN: 27661-36-5
CYANIDIN-3-GALACTOSIDE CHLORIDE
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4 package records0 with current stock1 grade group
- Product code: starshine_CAS27661-36-5
- Purity/Analytical Methods: >99.0%
27661-36-5 / (2S,3R,4S,5R,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol chloride
Basic Information
CAS
27661-36-5
Multi CAS
Yes
Molecular Formula
C21H21CLO11
Molecular Weight
484.800000
Exact Mass
484.077239
InChI
InChI=1S/C21H20O11.ClH/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8;/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26);1H/t16-,17+,18+,19-,21-;/m1./s1
InChIKey
YTMNONATNXDQJF-QSLGVYCOSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
16
Fraction Csp3
0.29
Rotatable bonds
4
H-bond acceptors
10
H-bond donors
8
Molar refractivity
107.11
TPSA
191.6
LogP / Solubility
WLOGP
-2.61
MLOGP
-2.27
XLogP3
-2.61
Consensus LogP
-2.5
Log S (ESOL)
-1.29
Class (ESOL)
Soluble
Log S (Ali)
-1.65
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.12
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)
-7.53
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5
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