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CAS 64421-28-9 SHANZHISIDE METHYL ESTER molecular structure lightbox
CAS RN: 64421-28-9

SHANZHISIDE METHYL ESTER

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250922 1mg In stock Shanghai Inquiry
Batchno.20250824 25mg In stock Shanghai Inquiry
Batchno.20250901 5mg In stock Shanghai Inquiry
  • Product code: starshine_CAS64421-28-9
  • Purity/Analytical Methods: >99.0%
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64421-28-9 / methyl (1S,5R,7S)-5,7-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate

Standard CAS: 64421-28-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
64421-28-9
Multi CAS
Yes
Molecular Formula
C17H26O11
Molecular Weight
406.400000
Exact Mass
406.147512
InChI
InChI=1S/C17H26O11/c1-17(24)3-7(19)9-6(14(23)25-2)5-26-15(10(9)17)28-16-13(22)12(21)11(20)8(4-18)27-16/h5,7-13,15-16,18-22,24H,3-4H2,1-2H3/t7-,8-,9+,10-,11-,12+,13-,15+,16+,17+/m1/s1
InChIKey
KKSYAZCUYVRKML-IRDZEPHTSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Fraction Csp3
0.82
Rotatable bonds
4
H-bond acceptors
11
H-bond donors
6
Molar refractivity
88.05
TPSA
175.37

LogP / Solubility

WLOGP
-3.04
MLOGP
-2.65
XLogP3
-2.6
Consensus LogP
-2.76
Log S (ESOL)
-0.18
Class (ESOL)
Very soluble
Log S (Ali)
-0.7
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.26
Class (SILICOS-IT)
Very 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)
-7.35

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
7.5

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