CAS RN: 155155-64-9
Methyl 5-Acetamido-4,7,8,9-tetra-O-acetyl-3,5-dideoxy-2-S-phenyl-2-thio-D-glycero-D-galacto-2-nonulopyranosylonate
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250410 | 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: ICTM1706
- Purity/Analytical Methods: >97.0%(HPLC)
155155-64-9 / methyl (4S,5R,6R)-5-acetamido-4-acetyloxy-2-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
Basic Information
CAS
155155-64-9
Multi CAS
No
Molecular Formula
C26H33NO12S
Molecular Weight
583.600000
Exact Mass
583.172347
SMILES
CC(=O)N[C@@H]1[C@H](CC(O[C@H]1[C@@H]([C@@H](COC(=O)C)OC(=O)C)OC(=O)C)(C(=O)OC)SC2=CC=CC=C2)OC(=O)C
InChI
InChI=1S/C26H33NO12S/c1-14(28)27-22-20(36-16(3)30)12-26(25(33)34-6,40-19-10-8-7-9-11-19)39-24(22)23(38-18(5)32)21(37-17(4)31)13-35-15(2)29/h7-11,20-24H,12-13H2,1-6H3,(H,27,28)/t20-,21+,22+,23+,24+,26?/m0/s1
InChIKey
NPLKOUSSDBQHEN-MVWXVPEESA-N
Computed Properties
Structural Parameters
Heavy atom count
40
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
11
H-bond acceptors
13
H-bond donors
1
Molar refractivity
137.44
TPSA
169.83
LogP / Solubility
WLOGP
1.3
MLOGP
1.19
XLogP3
2.6
Consensus LogP
1.7
Log S (ESOL)
-3.66
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.28
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.85
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.36
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7
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