CAS RN: 28500-02-9
Petunidin 3-O-galactoside chloride
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS28500-02-9
- Purity/Analytical Methods: >99.0%
28500-02-9 / 2-[2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol chloride
Basic Information
CAS
28500-02-9
Multi CAS
Yes
Molecular Formula
C22H23CLO12
Molecular Weight
514.900000
Exact Mass
514.087804
InChI
InChI=1S/C22H22O12.ClH/c1-31-14-3-8(2-12(26)17(14)27)21-15(6-10-11(25)4-9(24)5-13(10)32-21)33-22-20(30)19(29)18(28)16(7-23)34-22;/h2-6,16,18-20,22-23,28-30H,7H2,1H3,(H3-,24,25,26,27);1H/t16-,18+,19+,20-,22-;/m1./s1
InChIKey
HBKZHMZCXXQMOX-PKHNGRKTSA-N
Computed Properties
Structural Parameters
Heavy atom count
35
Aromatic heavy atom count
16
Fraction Csp3
0.32
Rotatable bonds
5
H-bond acceptors
11
H-bond donors
8
Molar refractivity
113.66
TPSA
200.83
LogP / Solubility
WLOGP
-2.61
MLOGP
-2.25
XLogP3
-2.61
Consensus LogP
-2.49
Log S (ESOL)
-1.4
Class (ESOL)
Soluble
Log S (Ali)
-1.9
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.44
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)
-7.71
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5
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