CAS RN: 29761-24-8
CYANIDIN-3-XYLOSIDE
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS29761-24-8
- Purity/Analytical Methods: >99.0%
29761-24-8 / (4S,5R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxyoxane-3,4,5-triol chloride
Basic Information
CAS
29761-24-8
Multi CAS
Yes
Molecular Formula
C20H19CLO10
Molecular Weight
454.800000
Exact Mass
454.066675
InChI
InChI=1S/C20H18O10.ClH/c21-9-4-12(23)10-6-16(30-20-18(27)17(26)14(25)7-28-20)19(29-15(10)5-9)8-1-2-11(22)13(24)3-8;/h1-6,14,17-18,20,25-27H,7H2,(H3-,21,22,23,24);1H/t14-,17+,18?,20?;/m1./s1
InChIKey
ORTBMTXABUAMJS-CRTITRSXSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
16
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
9
H-bond donors
7
Molar refractivity
101.1
TPSA
171.37
LogP / Solubility
WLOGP
-1.97
MLOGP
-1.71
XLogP3
-1.97
Consensus LogP
-1.88
Log S (ESOL)
-1.6
Class (ESOL)
Soluble
Log S (Ali)
-1.86
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.34
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)
-6.9
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
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