CAS RN: 132489-69-1
O-(2-Acetamido-2-deoxy-D-glucopyranosylidene)amino N-phenyl carbamate, ≥95% (HPLC)
Product Availability
Choose a grade to view its available package options.
6 package records5 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20250226 | 10mg | Out of stock | 8-10 business days | Inquiry |
- Product code: LINO920551
132489-69-1 / [(Z)-[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-ylidene]amino] N-phenylcarbamate
Basic Information
CAS
132489-69-1
Multi CAS
No
Molecular Formula
C15H19N3O7
Molecular Weight
353.330000
Exact Mass
353.122300
SMILES
CC(=O)N[C@@H]\1[C@H]([C@@H]([C@H](O/C1=N\OC(=O)NC2=CC=CC=C2)CO)O)O
InChI
InChI=1S/C15H19N3O7/c1-8(20)16-11-13(22)12(21)10(7-19)24-14(11)18-25-15(23)17-9-5-3-2-4-6-9/h2-6,10-13,19,21-22H,7H2,1H3,(H,16,20)(H,17,23)/b18-14-/t10-,11-,12-,13-/m1/s1
InChIKey
PBLNJFVQMUMOJY-JXZOILRNSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
4
H-bond acceptors
8
H-bond donors
5
Molar refractivity
85.56
TPSA
149.71
LogP / Solubility
WLOGP
-0.83
MLOGP
-0.72
XLogP3
-0.3
Consensus LogP
-0.62
Log S (ESOL)
-1.42
Class (ESOL)
Soluble
Log S (Ali)
-1.86
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.74
Class (SILICOS-IT)
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)
-5.47
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
