CAS RN: 468095-63-8
2,3,4,6-Tetra-O-benzyl-α-D-glucopyranosyl p-Trifluoromethylbenzylthio-N-(p-trifluoromethylphenyl)formimidate
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.20250506 | 200mg | Out of stock | 5-7 business days | Inquiry |
- Product code: ICTT1999
468095-63-8 / [(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] N-[4-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methylsulfanyl]methanimidate
Basic Information
CAS
468095-63-8
Multi CAS
Yes
Molecular Formula
C50F6H45NO6S
Molecular Weight
902.000000
Exact Mass
901.287178
InChI
InChI=1S/C50H45F6NO6S/c51-49(52,53)40-23-21-39(22-24-40)34-64-48(57-42-27-25-41(26-28-42)50(54,55)56)63-47-46(61-32-38-19-11-4-12-20-38)45(60-31-37-17-9-3-10-18-37)44(59-30-36-15-7-2-8-16-36)43(62-47)33-58-29-35-13-5-1-6-14-35/h1-28,43-47H,29-34H2/t43-,44-,45+,46-,47-/m1/s1
InChIKey
LNIPCBRVKJJXQX-ZTQXLAMASA-N
Computed Properties
Structural Parameters
Heavy atom count
64
Aromatic heavy atom count
36
Fraction Csp3
0.26
Rotatable bonds
17
H-bond acceptors
8
Molar refractivity
232.18
TPSA
67.74
LogP / Solubility
WLOGP
12.36
MLOGP
10.96
XLogP3
11.6
Consensus LogP
11.64
Log S (ESOL)
-12.51
Class (ESOL)
Insoluble
Log S (Ali)
-15.88
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-17.82
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.55
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
8.5
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