CAS RN: 925701-05-9
2-(3,4-dihydroxyphenyl)-7-(β-D-glucopyranosyloxy)-8-hydroxy-4H-1-benzopyran-4-one
Product Availability
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3 package records0 with current stock2 grade groups
- Product code: starshine_CAS925701-05-9
- Purity/Analytical Methods: >99.0%
925701-05-9 / 2-(3,4-dihydroxyphenyl)-8-hydroxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Basic Information
CAS
925701-05-9
Multi CAS
Yes
Molecular Formula
C21H20O11
Molecular Weight
448.400000
Exact Mass
448.100561
InChI
InChI=1S/C21H20O11/c22-7-15-16(26)18(28)19(29)21(32-15)31-13-4-2-9-11(24)6-14(30-20(9)17(13)27)8-1-3-10(23)12(25)5-8/h1-6,15-16,18-19,21-23,25-29H,7H2/t15-,16-,18+,19-,21-/m1/s1
InChIKey
SRYAJAYCKDFWKE-PNLWMVSSSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
16
Fraction Csp3
0.29
Rotatable bonds
4
H-bond acceptors
11
H-bond donors
7
Molar refractivity
107.31
TPSA
190.28
LogP / Solubility
WLOGP
-0.24
MLOGP
-0.19
Consensus LogP
-0.14
Log S (ESOL)
-2.57
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.06
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-2.85
Class (SILICOS-IT)
Moderately 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)
-5.63
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
Yes
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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