CAS RN: 28500-03-0
Petunidin-3-O-arabinoside chloride
Product Availability
Choose a grade to view its available package options.
2 package records1 with current stock2 grade groups
- Product code: starshine_CAS28500-03-0
- Purity/Analytical Methods: >99.0%
28500-03-0 / (2S,3R,4S,5S)-2-[2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxyoxane-3,4,5-triol chloride
Basic Information
CAS
28500-03-0
Multi CAS
No
Molecular Formula
C21H21ClO11
Molecular Weight
484.800000
Exact Mass
484.077239
SMILES
COC1=CC(=CC(=C1O)O)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@H](CO4)O)O)O)O)O.[Cl-]
InChI
InChI=1S/C21H20O11.ClH/c1-29-15-3-8(2-12(24)17(15)26)20-16(32-21-19(28)18(27)13(25)7-30-21)6-10-11(23)4-9(22)5-14(10)31-20;/h2-6,13,18-19,21,25,27-28H,7H2,1H3,(H3-,22,23,24,26);1H/t13-,18-,19+,21-;/m0./s1
InChIKey
DGLWRNZJQCODBU-IMBWBGPSSA-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
7
Molar refractivity
107.66
TPSA
180.6
LogP / Solubility
WLOGP
-1.97
MLOGP
-1.7
XLogP3
-1.97
Consensus LogP
-1.88
Log S (ESOL)
-1.7
Class (ESOL)
Soluble
Log S (Ali)
-2.12
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-1.66
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)
-7.07
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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