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CAS 97605-25-9 Isoscoparin-2”-β-D-glucopyranoside molecular structure lightbox
CAS RN: 97605-25-9

Isoscoparin-2”-β-D-glucopyranoside

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250205 5mg / 10mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS97605-25-9
  • Purity/Analytical Methods: >99.0%
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97605-25-9 / 6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one

Standard CAS: 97605-25-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
97605-25-9
Multi CAS
Yes
Molecular Formula
C28H32O16
Molecular Weight
624.500000
Exact Mass
624.169035
InChI
InChI=1S/C28H32O16/c1-40-14-4-9(2-3-10(14)31)13-5-11(32)18-15(41-13)6-12(33)19(22(18)36)26-27(24(38)21(35)16(7-29)42-26)44-28-25(39)23(37)20(34)17(8-30)43-28/h2-6,16-17,20-21,23-31,33-39H,7-8H2,1H3/t16-,17-,20-,21-,23+,24+,25-,26+,27-,28+/m1/s1
InChIKey
AQQFWSYLUDMDBP-ODEMIOGVSA-N

Computed Properties

Structural Parameters

Heavy atom count
44
Aromatic heavy atom count
16
Fraction Csp3
0.46
Rotatable bonds
7
H-bond acceptors
16
H-bond donors
10
Molar refractivity
144.82
TPSA
269.43

LogP / Solubility

WLOGP
-2.08
MLOGP
-1.78
XLogP3
-1.4
Consensus LogP
-1.75
Log S (ESOL)
-2.21
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.18
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-2.84
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)
-8

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
10

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