CAS RN: 6991-10-2
APIGENIN 6-GLUCOSYL-7-O-METHYL ETHER
Product Availability
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3 package records2 with current stock2 grade groups
- Product code: starshine_CAS6991-10-2
- Purity/Analytical Methods: >99.0%
6991-10-2 / 5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
Basic Information
CAS
6991-10-2
Multi CAS
Yes
Molecular Formula
C22H22O10
Molecular Weight
446.400000
Exact Mass
446.121297
InChI
InChI=1S/C22H22O10/c1-30-13-7-14-16(11(25)6-12(31-14)9-2-4-10(24)5-3-9)19(27)17(13)22-21(29)20(28)18(26)15(8-23)32-22/h2-7,15,18,20-24,26-29H,8H2,1H3/t15-,18-,20+,21-,22+/m1/s1
InChIKey
ABRULANJVVJLFI-DGHBBABESA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
16
Fraction Csp3
0.32
Rotatable bonds
4
H-bond acceptors
10
H-bond donors
6
Molar refractivity
110.52
TPSA
170.05
LogP / Solubility
WLOGP
0.39
MLOGP
0.38
XLogP3
0.5
Consensus LogP
0.42
Log S (ESOL)
-2.96
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.51
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.37
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)
-5.16
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5.5
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- CAS RN: 60006-11-3
- Product Code: starshine_CAS60006-11-3
- Purity/Analytical method: >99.0%
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