CAS RN: 57741-46-5
4,7,10,13-tetraoxahexadecanedinitrile
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS57741-46-5
- Purity/Analytical Methods: >99.0%
57741-46-5 / 3-[2-[2-[2-(2-cyanoethoxy)ethoxy]ethoxy]ethoxy]propanenitrile
Basic Information
CAS
57741-46-5
Multi CAS
Yes
Molecular Formula
C12H20N2O4
Molecular Weight
256.300000
Exact Mass
256.142307
InChI
InChI=1S/C12H20N2O4/c13-3-1-5-15-7-9-17-11-12-18-10-8-16-6-2-4-14/h1-2,5-12H2
InChIKey
KCHBZKXCYRHBDY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Fraction Csp3
0.83
Rotatable bonds
13
H-bond acceptors
6
Molar refractivity
63.74
TPSA
84.5
LogP / Solubility
WLOGP
0.88
MLOGP
0.78
XLogP3
-1
Consensus LogP
0.22
Log S (ESOL)
-1.13
Class (ESOL)
Soluble
Log S (Ali)
-2.3
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.62
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
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)
-3.66
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
1.5
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