![CAS 709031-45-8 2-Azabicyclo[3.1.0]hexane-3-carboxaMide, (1S,3S,5S)-,MonoMethanesulfonate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/709031-45-8.gif)
CAS RN: 709031-45-8
2-Azabicyclo[3.1.0]hexane-3-carboxaMide, (1S,3S,5S)-,MonoMethanesulfonate
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- Product code: starshine_CAS709031-45-8
- Purity/Analytical Methods: >99.0%
709031-45-8 / (1S,3S,5S)-2-azabicyclo[3.1.0]hexane-3-carboxamide;methanesulfonic acid
Basic Information
CAS
709031-45-8
Multi CAS
Yes
Molecular Formula
C7H14N2O4S
Molecular Weight
222.260000
Exact Mass
222.067428
InChI
InChI=1S/C6H10N2O.CH4O3S/c7-6(9)5-2-3-1-4(3)8-5;1-5(2,3)4/h3-5,8H,1-2H2,(H2,7,9);1H3,(H,2,3,4)/t3-,4-,5-;/m0./s1
InChIKey
WPIYZQBALIBMAA-SHLRHQAISA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Fraction Csp3
0.86
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
3
Molar refractivity
50.1
TPSA
109.49
LogP / Solubility
WLOGP
-1.27
MLOGP
-1.12
XLogP3
-1.27
Consensus LogP
-1.22
Log S (ESOL)
-0.35
Class (ESOL)
Very soluble
Log S (Ali)
-0.46
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.17
Class (SILICOS-IT)
Very 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)
-4.98
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
3
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![CAS 709641-78-1 Methanimidamide, N’-[9-[2,5-anhydro-4-C-[[bis(4-methoxyphenyl)phenylmethoxy]methyl]-α-L-lyxofuranosyl]-6,9-dihydro-6-oxo-1H-purin-2-yl]-N,N-dimethyl- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/709641-78-1.gif)
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