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CAS 3952-98-5 Sinigrin molecular structure lightbox
CAS RN: 3952-98-5

Sinigrin

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6 package records0 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20250708 100mg Out of stock Inquiry
Batchno.20250718 10mg Out of stock Inquiry
Batchno.20250709 1g Out of stock Inquiry
Batchno.20250114 250mg Out of stock Inquiry
Batchno.20250529 25mg Out of stock Inquiry
Batchno.20250923 50mg Out of stock Inquiry
  • Product code: ICTS0156
  • Purity/Analytical Methods: >98.0%(HPLC)
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3952-98-5 / potassium [(E)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbut-3-enylideneamino] sulfate

Standard CAS: 3952-98-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
3952-98-5
Multi CAS
Yes
Molecular Formula
C10H16KNO9S2
Molecular Weight
397.500000
Exact Mass
396.990355
InChI
InChI=1S/C10H17NO9S2.K/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);/q;+1/p-1/b11-6+;
InChIKey
QKFAFSGJTMHRRY-ICSBZGNSSA-M

Computed Properties

Structural Parameters

Heavy atom count
23
Fraction Csp3
0.7
Rotatable bonds
6
H-bond acceptors
11
H-bond donors
4
Molar refractivity
74.39
TPSA
168.94

LogP / Solubility

WLOGP
-5.11
MLOGP
-4.47
XLogP3
-5.11
Consensus LogP
-4.9
Log S (ESOL)
1.31
Class (ESOL)
Highly soluble
Log S (Ali)
0.87
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
1.28
Class (SILICOS-IT)
Highly 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)
-8.77

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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