CAS RN: 2757730-12-2
INDEX NAME NOT YET ASSIGNED
Product Availability
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6 package records0 with current stock2 grade groups
- Product code: starshine_CAS2757730-12-2
- Purity/Analytical Methods: >99.0%
2757730-12-2 / acetic acid;6-methyl-1,4-diazepan-5-one
Basic Information
CAS
2757730-12-2
Multi CAS
No
Molecular Formula
C8H16N2O3
Molecular Weight
188.220000
Exact Mass
188.116092
InChI
InChI=1S/C6H12N2O.C2H4O2/c1-5-4-7-2-3-8-6(5)9;1-2(3)4/h5,7H,2-4H2,1H3,(H,8,9);1H3,(H,3,4)
InChIKey
ZCFZZHAPVCKZCG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Fraction Csp3
0.75
H-bond acceptors
3
H-bond donors
3
Molar refractivity
48.35
TPSA
78.43
LogP / Solubility
WLOGP
-0.57
MLOGP
-0.5
XLogP3
-0.57
Consensus LogP
-0.55
Log S (ESOL)
-0.65
Class (ESOL)
Very soluble
Log S (Ali)
-0.69
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.41
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
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)
-4.27
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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