CAS RN: 2250216-96-5
DBCO-PEG2-amine
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20260627 | 50mg | Out of stock | Inquiry |
- Product code: starshine_CAS2250216-96-5
- Purity/Analytical Methods: >99.0%
2250216-96-5 / N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanamide
Basic Information
CAS
2250216-96-5
Multi CAS
No
Molecular Formula
C25H29N3O4
Molecular Weight
435.500000
Exact Mass
435.215806
SMILES
C1C2=CC=CC=C2C#CC3=CC=CC=C3N1C(=O)CCC(=O)NCCOCCOCCN
InChI
InChI=1S/C25H29N3O4/c26-13-15-31-17-18-32-16-14-27-24(29)11-12-25(30)28-19-22-7-2-1-5-20(22)9-10-21-6-3-4-8-23(21)28/h1-8H,11-19,26H2,(H,27,29)
InChIKey
ILEXOUGGKQHBOX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
12
Fraction Csp3
0.36
Rotatable bonds
11
H-bond acceptors
5
H-bond donors
2
Molar refractivity
122.99
TPSA
93.89
LogP / Solubility
WLOGP
1.82
MLOGP
1.63
XLogP3
0.8
Consensus LogP
1.42
Log S (ESOL)
-3.24
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.45
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.32
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.08
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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