CAS RN: 6980-25-2
4H-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-6-beta-D-glucopyranosyl-5 -hydroxy-7-methoxy-
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4 package records2 with current stock1 grade group
- Product code: starshine_CAS6980-25-2
- Purity/Analytical Methods: >99.0%
6980-25-2 / 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
Basic Information
CAS
6980-25-2
Multi CAS
Yes
Molecular Formula
C22H22O11
Molecular Weight
462.400000
Exact Mass
462.116212
InChI
InChI=1S/C22H22O11/c1-31-13-6-14-16(11(26)5-12(32-14)8-2-3-9(24)10(25)4-8)19(28)17(13)22-21(30)20(29)18(27)15(7-23)33-22/h2-6,15,18,20-25,27-30H,7H2,1H3/t15-,18-,20+,21-,22+/m1/s1
InChIKey
DLVLXOYLQKCAME-DGHBBABESA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
16
Fraction Csp3
0.32
Rotatable bonds
4
H-bond acceptors
11
H-bond donors
7
Molar refractivity
112.19
TPSA
190.28
LogP / Solubility
WLOGP
0.1
MLOGP
0.12
XLogP3
0.2
Consensus LogP
0.14
Log S (ESOL)
-2.86
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.42
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.23
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)
-5.47
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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