CAS RN: 2182601-19-8
DBCO-PEG4-PFP ester
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20260325 | 100mg | Out of stock | Inquiry |
- Product code: starshine_CAS2182601-19-8
- Purity/Analytical Methods: >99.0%
2182601-19-8 / (2,3,4,5,6-pentafluorophenyl) 3-[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]propanoate
Basic Information
CAS
2182601-19-8
Multi CAS
No
Molecular Formula
C36H35F5N2O8
Molecular Weight
718.700000
Exact Mass
718.231357
SMILES
C1C2=CC=CC=C2C#CC3=CC=CC=C3N1C(=O)CCNC(=O)CCOCCOCCOCCOCCC(=O)OC4=C(C(=C(C(=C4F)F)F)F)F
InChI
InChI=1S/C36H35F5N2O8/c37-31-32(38)34(40)36(35(41)33(31)39)51-30(46)13-16-48-18-20-50-22-21-49-19-17-47-15-12-28(44)42-14-11-29(45)43-23-26-7-2-1-5-24(26)9-10-25-6-3-4-8-27(25)43/h1-8H,11-23H2,(H,42,44)
InChIKey
VBEGUYJJOBPCLU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
51
Aromatic heavy atom count
18
Fraction Csp3
0.36
Rotatable bonds
19
H-bond acceptors
8
H-bond donors
1
Molar refractivity
172.06
TPSA
112.63
LogP / Solubility
WLOGP
4.59
MLOGP
4.1
XLogP3
3.3
Consensus LogP
4
Log S (ESOL)
-6.19
Class (ESOL)
Insoluble
Log S (Ali)
-8.76
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.42
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
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)
-3.85
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
