CAS RN: 2363130-04-3
DBCO-PEG5-DBCO
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.20251229 | 50mg / 100mg / 250mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS2363130-04-3
- Purity/Analytical Methods: >99.0%
2363130-04-3 / N-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]-3-[2-[2-[2-[2-[3-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide
Basic Information
CAS
2363130-04-3
Multi CAS
No
Molecular Formula
C50H54N4O9
Molecular Weight
855.000000
Exact Mass
854.389079
SMILES
C1C2=CC=CC=C2C#CC3=CC=CC=C3N1C(=O)CCNC(=O)CCOCCOCCOCCOCCOCCC(=O)NCCC(=O)N4CC5=CC=CC=C5C#CC6=CC=CC=C64
InChI
InChI=1S/C50H54N4O9/c55-47(51-25-21-49(57)53-37-43-13-3-1-9-39(43)17-19-41-11-5-7-15-45(41)53)23-27-59-29-31-61-33-35-63-36-34-62-32-30-60-28-24-48(56)52-26-22-50(58)54-38-44-14-4-2-10-40(44)18-20-42-12-6-8-16-46(42)54/h1-16H,21-38H2,(H,51,55)(H,52,56)
InChIKey
SKXBZFNMPUFHFH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
63
Aromatic heavy atom count
24
Fraction Csp3
0.36
Rotatable bonds
24
H-bond acceptors
9
H-bond donors
2
Molar refractivity
238.69
TPSA
144.97
LogP / Solubility
WLOGP
4.76
MLOGP
4.26
XLogP3
3.1
Consensus LogP
4.04
Log S (ESOL)
-6.83
Class (ESOL)
Insoluble
Log S (Ali)
-10
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.04
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-4.56
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
5.5
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