CAS RN: 2110449-02-8
N-Mal-N-bis(PEG2-acid)
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.20260314 | 250mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS2110449-02-8
- Purity/Analytical Methods: >99.0%
2110449-02-8 / 3-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]ethoxy]ethoxy]propanoic acid
Basic Information
CAS
2110449-02-8
Multi CAS
No
Molecular Formula
C21H32N2O11
Molecular Weight
488.500000
Exact Mass
488.200610
SMILES
C1=CC(=O)N(C1=O)CCC(=O)N(CCOCCOCCC(=O)O)CCOCCOCCC(=O)O
InChI
InChI=1S/C21H32N2O11/c24-17(3-6-23-18(25)1-2-19(23)26)22(7-11-33-15-13-31-9-4-20(27)28)8-12-34-16-14-32-10-5-21(29)30/h1-2H,3-16H2,(H,27,28)(H,29,30)
InChIKey
IEXQAPPGJQEYIT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
34
Fraction Csp3
0.67
Rotatable bonds
21
H-bond acceptors
9
H-bond donors
2
Molar refractivity
114.84
TPSA
169.21
LogP / Solubility
WLOGP
-0.85
MLOGP
-0.72
XLogP3
-2.7
Consensus LogP
-1.42
Log S (ESOL)
-0.94
Class (ESOL)
Very soluble
Log S (Ali)
-2.95
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-4.65
Class (SILICOS-IT)
Slightly 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)
-6.31
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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