CAS RN: 2101206-45-3
3,6,9-Trioxa-12-azapentadecanoic acid, 15-(2,5-dihydro-2,5-dioxo-1H-pyrrol-1-yl)-13-oxo-, 2,5-dioxo-1-pyrrolidinyl ester
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.20260601 | 100mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS2101206-45-3
- Purity/Analytical Methods: >99.0%
2101206-45-3 / (2,5-dioxopyrrolidin-1-yl) 2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]acetate
Basic Information
CAS
2101206-45-3
Multi CAS
No
Molecular Formula
C19H25N3O10
Molecular Weight
455.400000
Exact Mass
455.153994
SMILES
C1CC(=O)N(C1=O)OC(=O)COCCOCCOCCNC(=O)CCN2C(=O)C=CC2=O
InChI
InChI=1S/C19H25N3O10/c23-14(5-7-21-15(24)1-2-16(21)25)20-6-8-29-9-10-30-11-12-31-13-19(28)32-22-17(26)3-4-18(22)27/h1-2H,3-13H2,(H,20,23)
InChIKey
HMTNEILNSWIWRP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Fraction Csp3
0.58
Rotatable bonds
15
H-bond acceptors
10
H-bond donors
1
Molar refractivity
103.12
TPSA
157.85
LogP / Solubility
WLOGP
-1.93
MLOGP
-1.66
XLogP3
-2.7
Consensus LogP
-2.1
Log S (ESOL)
-0.46
Class (ESOL)
Very soluble
Log S (Ali)
-1.9
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.82
Class (SILICOS-IT)
Moderately 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)
-6.87
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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