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CAS 64550-88-5 SINIGRIN MONOHYDRATE molecular structure lightbox
CAS RN: 64550-88-5

SINIGRIN MONOHYDRATE

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Batchno.20250524 10mg Out of stock Inquiry
Batchno.20260614 5mg Out of stock Inquiry
  • Product code: starshine_CAS64550-88-5
  • Purity/Analytical Methods: >99.0%
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64550-88-5 / potassium;[(Z)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbut-3-enylideneamino] sulfate;hydrate

Standard CAS: 64550-88-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
64550-88-5
Multi CAS
Yes
Molecular Formula
C10H18KNO10S2
Molecular Weight
415.500000
Exact Mass
415.000920
InChI
InChI=1S/C10H17NO9S2.K.H2O/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10;;/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18);;1H2/q;+1;/p-1/b11-6-;;/t5-,7-,8+,9-,10+;;/m1../s1
InChIKey
IUBVMJHASFBYGW-YEIBXKIESA-M

Computed Properties

Structural Parameters

Heavy atom count
24
Fraction Csp3
0.7
Rotatable bonds
6
H-bond acceptors
11
H-bond donors
4
Molar refractivity
78
TPSA
200.44

LogP / Solubility

WLOGP
-5.93
MLOGP
-5.2
XLogP3
-5.93
Consensus LogP
-5.69
Log S (ESOL)
1.72
Class (ESOL)
Highly soluble
Log S (Ali)
1.32
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
1.85
Class (SILICOS-IT)
Highly 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)
-9.47

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
5

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