CAS RN: 1807518-71-3
Hydroxy-PEG3-NHS
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS1807518-71-3
- Purity/Analytical Methods: >99.0%
1807518-71-3 / (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propanoate
Basic Information
CAS
1807518-71-3
Multi CAS
No
Molecular Formula
C13H21NO8
Molecular Weight
319.310000
Exact Mass
319.126717
SMILES
C1CC(=O)N(C1=O)OC(=O)CCOCCOCCOCCO
InChI
InChI=1S/C13H21NO8/c15-4-6-20-8-10-21-9-7-19-5-3-13(18)22-14-11(16)1-2-12(14)17/h15H,1-10H2
InChIKey
KQGZCLFKXYOVGS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Fraction Csp3
0.77
Rotatable bonds
12
H-bond acceptors
8
H-bond donors
1
Molar refractivity
71.34
TPSA
111.6
LogP / Solubility
WLOGP
-0.97
MLOGP
-0.84
XLogP3
-2
Consensus LogP
-1.27
Log S (ESOL)
-0.41
Class (ESOL)
Very soluble
Log S (Ali)
-1.47
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.37
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.36
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
