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 | Shanghai | Inquiry |
2144777-76-2 / (2,5-dioxopyrrolidin-1-yl) 2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]acetate
Basic Information
CAS
2144777-76-2
Multi CAS
No
Molecular Formula
C15H21NO8
Molecular Weight
343.330000
Exact Mass
343.126717
SMILES
C#CCOCCOCCOCCOCC(=O)ON1C(=O)CCC1=O
InChI
InChI=1S/C15H21NO8/c1-2-5-20-6-7-21-8-9-22-10-11-23-12-15(19)24-16-13(17)3-4-14(16)18/h1H,3-12H2
InChIKey
GYEPTYINFCZLBX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Fraction Csp3
0.67
Rotatable bonds
13
H-bond acceptors
8
Molar refractivity
79.29
TPSA
100.6
LogP / Solubility
WLOGP
-0.71
MLOGP
-0.6
XLogP3
-1.2
Consensus LogP
-0.84
Log S (ESOL)
-0.67
Class (ESOL)
Very soluble
Log S (Ali)
-1.87
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.87
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)
-5.32
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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