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CAS 1523541-80-1 (1S,3S,5S)-2-Azabicyclo[3.1.0]hexane-3-carboxylic acid trifluoro acetate molecular structure lightbox
CAS RN: 1523541-80-1

(1S,3S,5S)-2-Azabicyclo[3.1.0]hexane-3-carboxylic acid trifluoro acetate

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  • Product code: starshine_CAS1523541-80-1
  • Purity/Analytical Methods: >99.0%
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1523541-80-1 / (1S,3S,5S)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;2,2,2-trifluoroacetic acid

Standard CAS: 1523541-80-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1523541-80-1
Multi CAS
No
Molecular Formula
C8H10F3NO4
Molecular Weight
241.160000
Exact Mass
241.056192
SMILES
C1[C@@H]2[C@H]1N[C@@H](C2)C(=O)O.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C6H9NO2.C2HF3O2/c8-6(9)5-2-3-1-4(3)7-5;3-2(4,5)1(6)7/h3-5,7H,1-2H2,(H,8,9);(H,6,7)/t3-,4-,5-;/m0./s1
InChIKey
NVLRTFUNSNDKGV-SHLRHQAISA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
0.75
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
3
Molar refractivity
44.76
TPSA
86.63

LogP / Solubility

WLOGP
0.45
MLOGP
0.41
XLogP3
0.45
Consensus LogP
0.44
Log S (ESOL)
-1.56
Class (ESOL)
Soluble
Log S (Ali)
-1.87
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.72
Class (SILICOS-IT)
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)
-3.87

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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