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CAS 31281-59-1 N-ACETYL-ALPHA-D-GLUCOSAMINE 6-PHOSPHATE DISODIUM SALT molecular structure lightbox
CAS RN: 31281-59-1

N-ACETYL-ALPHA-D-GLUCOSAMINE 6-PHOSPHATE DISODIUM SALT

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251209 5mg In stock Shanghai, Shandong Inquiry
  • Product code: starshine_CAS31281-59-1
  • Purity/Analytical Methods: >99.0%
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31281-59-1 / [3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate

Standard CAS: 31281-59-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
31281-59-1
Multi CAS
Yes
Molecular Formula
C8H16NO9P
Molecular Weight
301.190000
Exact Mass
301.056268
InChI
InChI=1S/C8H16NO9P.Na/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16;/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16);
InChIKey
ODFFMCFQIMTMQR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Fraction Csp3
0.88
Rotatable bonds
4
H-bond acceptors
7
H-bond donors
6
Molar refractivity
58.49
TPSA
165.78

LogP / Solubility

WLOGP
-2.96
MLOGP
-2.59
XLogP3
-3.7
Consensus LogP
-3.08
Log S (ESOL)
0.42
Class (ESOL)
Highly soluble
Log S (Ali)
0.11
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.36
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)
-6.66

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
4

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