CAS RN: 116049-57-1
2-Acetamido-2,4-dideoxy-4-fluoro-D-glucopyranose
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS116049-57-1
- Purity/Analytical Methods: >99.0%
116049-57-1 / [(2R,3S,4R,5R)-5-acetamido-4,6-diacetyloxy-3-fluorooxan-2-yl]methyl acetate
AB20653
Basic Information
CAS
116049-57-1
Multi CAS
Yes
Molecular Formula
C14H20FNO8
Molecular Weight
349.310000
Exact Mass
349.117295
SMILES
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1OC(=O)C)COC(=O)C)F)OC(=O)C
InChI
InChI=1S/C14H20FNO8/c1-6(17)16-12-13(22-8(3)19)11(15)10(5-21-7(2)18)24-14(12)23-9(4)20/h10-14H,5H2,1-4H3,(H,16,17)/t10-,11-,12-,13+,14?/m1/s1
InChIKey
AUCRVLBGFFSCPW-LSGALXMHSA-N
Synonyms
AB20653
Computed Properties
Structural Parameters
Heavy atom count
24
Fraction Csp3
0.71
Rotatable bonds
5
H-bond acceptors
8
H-bond donors
1
Molar refractivity
75.11
TPSA
117.23
LogP / Solubility
WLOGP
-0.39
MLOGP
-0.32
XLogP3
-0.4
Consensus LogP
-0.37
Log S (ESOL)
-1.43
Class (ESOL)
Soluble
Log S (Ali)
-2.14
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.21
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
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)
-5.13
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
5
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