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CAS 59472-23-0 Secologanoside 7-methyl ester molecular structure lightbox
CAS RN: 59472-23-0

Secologanoside 7-methyl ester

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4 package records0 with current stock1 grade group
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Batchno.20250730 10mg Out of stock Inquiry
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  • Product code: starshine_CAS59472-23-0
  • Purity/Analytical Methods: >99.0%
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59472-23-0 / 4-(carboxymethyl)-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylic acid

Standard CAS: 59472-23-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
59472-23-0
Multi CAS
Yes
Molecular Formula
C16H22O11
Molecular Weight
390.340000
Exact Mass
390.116212
InChI
InChI=1S/C16H22O11/c1-2-6-7(3-10(18)19)8(14(23)24)5-25-15(6)27-16-13(22)12(21)11(20)9(4-17)26-16/h2,5-7,9,11-13,15-17,20-22H,1,3-4H2,(H,18,19)(H,23,24)/t6-,7+,9-,11-,12+,13-,15+,16+/m1/s1
InChIKey
RGTONEMDTVVDMY-GRTPNEQMSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Fraction Csp3
0.62
Rotatable bonds
7
H-bond acceptors
9
H-bond donors
6
Molar refractivity
84.87
TPSA
183.21

LogP / Solubility

WLOGP
-1.98
MLOGP
-1.72
XLogP3
-1.9
Consensus LogP
-1.87
Log S (ESOL)
-0.55
Class (ESOL)
Very soluble
Log S (Ali)
-1.33
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.39
Class (SILICOS-IT)
Soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.51

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6.5

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