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CAS 204575-07-5 N-Acetyl-D-galactosamine-6-O-sulphatesodiumsalt molecular structure lightbox
CAS RN: 204575-07-5

N-Acetyl-D-galactosamine-6-O-sulphatesodiumsalt

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260101 1mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS204575-07-5
  • Purity/Analytical Methods: >99.0%
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204575-07-5 / sodium [(2R,3R,4R,5R)-5-acetamido-2,3,4-trihydroxy-6-oxohexyl] sulfate

Standard CAS: 204575-07-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
204575-07-5
Multi CAS
No
Molecular Formula
C8H14NNaO9S
Molecular Weight
323.260000
Exact Mass
323.028696
SMILES
CC(=O)N[C@@H](C=O)[C@H]([C@H]([C@@H](COS(=O)(=O)[O-])O)O)O.[Na+]
InChI
InChI=1S/C8H15NO9S.Na/c1-4(11)9-5(2-10)7(13)8(14)6(12)3-18-19(15,16)17;/h2,5-8,12-14H,3H2,1H3,(H,9,11)(H,15,16,17);/q;+1/p-1/t5-,6+,7+,8-;/m0./s1
InChIKey
BLIIVRKKAXFSRM-SZPCUAKFSA-M

Computed Properties

Structural Parameters

Heavy atom count
20
Fraction Csp3
0.75
Rotatable bonds
8
H-bond acceptors
9
H-bond donors
4
Molar refractivity
57.34
TPSA
173.29

LogP / Solubility

WLOGP
-6.75
MLOGP
-5.92
XLogP3
-6.75
Consensus LogP
-6.47
Log S (ESOL)
2.93
Class (ESOL)
Highly soluble
Log S (Ali)
2.66
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
2.88
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)
-9.48

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
3.5

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