CAS RN: 56329-27-2
DEA NONOATE
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- Product code: starshine_CAS56329-27-2
- Purity/Analytical Methods: >99.0%
56329-27-2 / N-(diethylamino)-N-oxidonitrous amide;diethylazanium
Basic Information
CAS
56329-27-2
Multi CAS
Yes
Molecular Formula
C8H22N4O2
Molecular Weight
206.290000
Exact Mass
206.174276
InChI
InChI=1S/C4H10N3O2.C4H11N/c1-3-6(4-2)7(9)5-8;1-3-5-4-2/h3-4H2,1-2H3;5H,3-4H2,1-2H3/q-1;/p+1
InChIKey
YMXHDQWHPBQRQP-UHFFFAOYSA-O
Computed Properties
Structural Parameters
Heavy atom count
14
Fraction Csp3
1
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
1
Molar refractivity
56.93
TPSA
75.58
LogP / Solubility
WLOGP
0.31
MLOGP
0.28
XLogP3
0.31
Consensus LogP
0.3
Log S (ESOL)
-0.92
Class (ESOL)
Very soluble
Log S (Ali)
-1.48
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.98
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.76
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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