CAS RN: 677021-30-6
Apigenin 6-C-α-L-arabinopyranosyl-8-C-β-D-xylopyranoside
Product Availability
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3 package records0 with current stock2 grade groups
- Product code: starshine_CAS677021-30-6
- Purity/Analytical Methods: >99.0%
677021-30-6 / 5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-bis(3,4,5-trihydroxyoxan-2-yl)chromen-4-one
Basic Information
CAS
677021-30-6
Multi CAS
Yes
Molecular Formula
C25H26O13
Molecular Weight
534.500000
Exact Mass
534.137341
InChI
InChI=1S/C25H26O13/c26-9-3-1-8(2-4-9)13-5-10(27)14-19(32)15(24-21(34)17(30)11(28)6-36-24)20(33)16(23(14)38-13)25-22(35)18(31)12(29)7-37-25/h1-5,11-12,17-18,21-22,24-26,28-35H,6-7H2/t11-,12+,17-,18-,21+,22+,24-,25-/m0/s1
InChIKey
LDVNKZYMYPZDAI-KOLVQPCJSA-N
Computed Properties
Structural Parameters
Heavy atom count
38
Aromatic heavy atom count
16
Fraction Csp3
0.4
Rotatable bonds
3
H-bond acceptors
13
H-bond donors
9
Molar refractivity
126.34
TPSA
230.74
LogP / Solubility
WLOGP
-1.12
MLOGP
-0.94
XLogP3
-2.1
Consensus LogP
-1.39
Log S (ESOL)
-2.56
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.14
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-2.57
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)
-6.77
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
9
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