CAS RN: 2101206-92-0
2,5-Dioxopyrrolidin-1-yl 17-oxo-4,7,10,13,19-pentaoxa-16-azadocos-21-yn-1-oate
- Product code: SSC-099915
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 0.25g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
2101206-92-0 / (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[(2-prop-2-ynoxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
Basic Information
CAS
2101206-92-0
Multi CAS
No
Molecular Formula
C20H30N2O10
Molecular Weight
458.500000
Exact Mass
458.190045
SMILES
C#CCOCC(=O)NCCOCCOCCOCCOCCC(=O)ON1C(=O)CCC1=O
InChI
InChI=1S/C20H30N2O10/c1-2-7-31-16-17(23)21-6-9-28-11-13-30-15-14-29-12-10-27-8-5-20(26)32-22-18(24)3-4-19(22)25/h1H,3-16H2,(H,21,23)
InChIKey
DDMSACDBGYXESF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Fraction Csp3
0.7
Rotatable bonds
19
H-bond acceptors
10
H-bond donors
1
Molar refractivity
107.73
TPSA
138.93
LogP / Solubility
WLOGP
-1.18
MLOGP
-1.01
XLogP3
-2.1
Consensus LogP
-1.43
Log S (ESOL)
-0.68
Class (ESOL)
Very soluble
Log S (Ali)
-2.46
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.94
Class (SILICOS-IT)
Poorly 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)
-6.36
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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