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CAS 91840-27-6 MGD SODIUM SALT MONOHYDRATE molecular structure lightbox
CAS RN: 91840-27-6

MGD SODIUM SALT MONOHYDRATE

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250512 5mg / 25mg / 100mg Confirm by inquiry Shanghai, Hebei Inquiry
  • Product code: starshine_CAS91840-27-6
  • Purity/Analytical Methods: >99.0%
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91840-27-6 / sodium (2S,3R,4R,5R)-1-[bis(sulfanyl)methyl-methylamino]-3,4,5,6-tetrahydroxyhexan-2-olate

Standard CAS: 91840-27-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
91840-27-6
Multi CAS
Yes
Molecular Formula
C8H18NNAO5S2
Molecular Weight
295.400000
Exact Mass
295.052409
InChI
InChI=1S/C8H17NO5S2.Na/c1-9(8(15)16)2-4(11)6(13)7(14)5(12)3-10;/h4-7,10-14H,2-3H2,1H3,(H,15,16);/q;+1/p-1/t4-,5+,6+,7+;/m0./s1
InChIKey
PLQRBFAACWRSKF-LJTMIZJLSA-M

Computed Properties

Structural Parameters

Heavy atom count
17
Fraction Csp3
1
Rotatable bonds
7
H-bond acceptors
8
H-bond donors
6
Molar refractivity
63.28
TPSA
107.22

LogP / Solubility

WLOGP
-6.13
MLOGP
-5.38
XLogP3
-6.13
Consensus LogP
-5.88
Log S (ESOL)
2.65
Class (ESOL)
Highly soluble
Log S (Ali)
2.44
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
2.67
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)
-8.87

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3.5

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