CAS RN: 75829-43-5
Pinocembrin 7-O-beta-D-glucoside, Analytical reference
Product Availability
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2 package records1 with current stock2 grade groups
- Product code: LINP889783
75829-43-5 / (2S)-5-hydroxy-2-phenyl-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
Basic Information
CAS
75829-43-5
Multi CAS
Yes
Molecular Formula
C21H22O9
Molecular Weight
418.400000
Exact Mass
418.126382
InChI
InChI=1S/C21H22O9/c22-9-16-18(25)19(26)20(27)21(30-16)28-11-6-12(23)17-13(24)8-14(29-15(17)7-11)10-4-2-1-3-5-10/h1-7,14,16,18-23,25-27H,8-9H2/t14-,16?,18+,19-,20?,21+/m0/s1
InChIKey
GPGFGFUBECSNTG-YDURXRNYSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
12
Fraction Csp3
0.38
Rotatable bonds
4
H-bond acceptors
9
H-bond donors
5
Molar refractivity
101.26
TPSA
145.91
LogP / Solubility
WLOGP
0.28
MLOGP
0.27
XLogP3
0.9
Consensus LogP
0.48
Log S (ESOL)
-2.64
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.19
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.09
Class (SILICOS-IT)
Poorly 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)
-5.08
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6
