CAS RN: 2765066-38-2
DBCO-PEG24-NHS ester
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- Product code: starshine_CAS2765066-38-2
- Purity/Analytical Methods: >99.0%
2765066-38-2 / (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
Basic Information
CAS
2765066-38-2
Multi CAS
No
Molecular Formula
C74H119N3O30
Molecular Weight
1530.700000
Exact Mass
1529.787839
InChI
InChI=1S/C74H119N3O30/c78-70(11-12-71(79)76-65-68-7-2-1-5-66(68)9-10-67-6-3-4-8-69(67)76)75-16-18-84-20-22-86-24-26-88-28-30-90-32-34-92-36-38-94-40-42-96-44-46-98-48-50-100-52-54-102-56-58-104-60-62-106-64-63-105-61-59-103-57-55-101-53-51-99-49-47-97-45-43-95-41-39-93-37-35-91-33-31-89-29-27-87-25-23-85-21-19-83-17-15-74(82)107-77-72(80)13-14-73(77)81/h1-8H,11-65H2,(H,75,78)
InChIKey
BGLMICCLAUJEEQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
107
Aromatic heavy atom count
12
Fraction Csp3
0.74
Rotatable bonds
79
H-bond acceptors
30
H-bond donors
1
Molar refractivity
383.75
TPSA
334.61
LogP / Solubility
WLOGP
2.23
MLOGP
2.12
XLogP3
-2.5
Consensus LogP
0.62
Log S (ESOL)
-5.6
Class (ESOL)
Slightly soluble
Log S (Ali)
-13.72
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-20.94
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
No
Log Kp (skin permeation)
-10.48
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
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