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CAS 105265-96-1 2-ACETAMIDO-1,2,5-TRIDEOXY-1,5-IMINO-D-G LUCITOL molecular structure lightbox
CAS RN: 105265-96-1

2-ACETAMIDO-1,2,5-TRIDEOXY-1,5-IMINO-D-G LUCITOL

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250221 1mg In stock Shanghai Inquiry
Batchno.20250220 5mg In stock Shanghai Inquiry
  • Product code: starshine_CAS105265-96-1
  • Purity/Analytical Methods: >99.0%
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105265-96-1 / N-[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]acetamide

AB05831 | 2-ADN; DGJNAc

Standard CAS: 105265-96-1 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
105265-96-1
Multi CAS
Yes
Molecular Formula
C8H16N2O4
Molecular Weight
204.220000
Exact Mass
204.111007
SMILES
CC(=O)N[C@H]1CN[C@@H]([C@H]([C@@H]1O)O)CO
InChI
InChI=1S/C8H16N2O4/c1-4(12)10-5-2-9-6(3-11)8(14)7(5)13/h5-9,11,13-14H,2-3H2,1H3,(H,10,12)/t5-,6+,7+,8+/m0/s1
InChIKey
GBRAQQUMMCVTAV-LXGUWJNJSA-N
Synonyms
AB05831 2-ADN; DGJNAc

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
0.88
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
5
Molar refractivity
48.49
TPSA
101.82

LogP / Solubility

WLOGP
-2.82
MLOGP
-2.48
XLogP3
-2.4
Consensus LogP
-2.57
Log S (ESOL)
0.8
Class (ESOL)
Highly soluble
Log S (Ali)
0.8
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
1.12
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)
-5.97

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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