CAS RN: 2055022-06-3
TCO-PEG12-DBCO
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS2055022-06-3
- Purity/Analytical Methods: >99.0%
2055022-06-3 / [(4Z)-cyclooct-4-en-1-yl] N-[2-[2-[2-[2-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
Basic Information
CAS
2055022-06-3
Multi CAS
No
Molecular Formula
C54H81N3O16
Molecular Weight
1028.200000
Exact Mass
1027.561684
SMILES
C1C/C=C\CCC(C1)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCC(=O)N2CC3=CC=CC=C3C#CC4=CC=CC=C42
InChI
InChI=1S/C54H81N3O16/c58-52(55-20-18-53(59)57-46-49-12-7-6-10-47(49)16-17-48-11-8-9-15-51(48)57)19-22-61-24-26-63-28-30-65-32-34-67-36-38-69-40-42-71-44-45-72-43-41-70-39-37-68-35-33-66-31-29-64-27-25-62-23-21-56-54(60)73-50-13-4-2-1-3-5-14-50/h1-2,6-12,15,50H,3-5,13-14,18-46H2,(H,55,58)(H,56,60)/b2-1-
InChIKey
LREIKQBRBHTOTK-UPHRSURJSA-N
Computed Properties
Structural Parameters
Heavy atom count
73
Aromatic heavy atom count
12
Fraction Csp3
0.65
Rotatable bonds
43
H-bond acceptors
16
H-bond donors
2
Molar refractivity
272.62
TPSA
198.5
LogP / Solubility
WLOGP
4.64
MLOGP
4.19
XLogP3
2.3
Consensus LogP
3.71
Log S (ESOL)
-6.42
Class (ESOL)
Insoluble
Log S (Ali)
-11.34
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-15.36
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)
-5.7
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
5
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- CAS RN: 2055023-35-1
- Product Code: starshine_CAS2055023-35-1
- Purity/Analytical method: >99.0%
