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CAS 524943-91-7 Peonidin-3-O-arabinoside chloride molecular structure lightbox
CAS RN: 524943-91-7

Peonidin-3-O-arabinoside chloride

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  • Product code: starshine_CAS524943-91-7
  • Purity/Analytical Methods: >99.0%
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524943-91-7 / 2-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromenylium-3-yl]oxyoxane-3,4,5-triol chloride

Standard CAS: 524943-91-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
524943-91-7
Multi CAS
Yes
Molecular Formula
C21H21CLO10
Molecular Weight
468.800000
Exact Mass
468.082325
InChI
InChI=1S/C21H20O10.ClH/c1-28-16-4-9(2-3-12(16)23)20-17(31-21-19(27)18(26)14(25)8-29-21)7-11-13(24)5-10(22)6-15(11)30-20;/h2-7,14,18-19,21,25-27H,8H2,1H3,(H2-,22,23,24);1H/t14-,18-,19+,21-;/m0./s1
InChIKey
ZTQGIZPDDMLVHP-KFTCICMSSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
16
Fraction Csp3
0.29
Rotatable bonds
4
H-bond acceptors
9
H-bond donors
6
Molar refractivity
105.99
TPSA
160.37

LogP / Solubility

WLOGP
-1.67
MLOGP
-1.44
XLogP3
-1.67
Consensus LogP
-1.59
Log S (ESOL)
-1.8
Class (ESOL)
Soluble
Log S (Ali)
-2.2
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-1.8
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)
-6.77

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

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