CAS RN: 2227246-92-4
Fmoc-PEG12-NHS ester
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5 package records5 with current stock1 grade group
- Product code: starshine_CAS2227246-92-4
- Purity/Analytical Methods: >99.0%
2227246-92-4 / (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
Basic Information
CAS
2227246-92-4
Multi CAS
No
Molecular Formula
C46H68N2O18
Molecular Weight
937.000000
Exact Mass
936.446713
SMILES
C1CC(=O)N(C1=O)OC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24
InChI
InChI=1S/C46H68N2O18/c49-43-9-10-44(50)48(43)66-45(51)11-13-53-15-17-55-19-21-57-23-25-59-27-29-61-31-33-63-35-36-64-34-32-62-30-28-60-26-24-58-22-20-56-18-16-54-14-12-47-46(52)65-37-42-40-7-3-1-5-38(40)39-6-2-4-8-41(39)42/h1-8,42H,9-37H2,(H,47,52)
InChIKey
HQKUPHFWWTZASE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
66
Aromatic heavy atom count
12
Fraction Csp3
0.65
Rotatable bonds
42
H-bond acceptors
18
H-bond donors
1
Molar refractivity
234.7
TPSA
212.77
LogP / Solubility
WLOGP
2.72
MLOGP
2.48
XLogP3
0.2
Consensus LogP
1.8
Log S (ESOL)
-4.73
Class (ESOL)
Slightly soluble
Log S (Ali)
-9.21
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.05
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)
-6.5
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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