![CAS 1438270-98-4 2-{3-azabicyclo[3.1.0]hexan-6-yl}acetic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1438270-98-4.gif)
CAS RN: 1438270-98-4
2-{3-azabicyclo[3.1.0]hexan-6-yl}acetic acid
Product Availability
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4 package records0 with current stock1 grade group
- Product code: starshine_CAS1438270-98-4
- Purity/Analytical Methods: >99.0%
1438270-98-4 / 2-(3-azabicyclo[3.1.0]hexan-6-yl)acetic acid
Basic Information
CAS
1438270-98-4
Multi CAS
No
Molecular Formula
C7H11NO2
Molecular Weight
141.170000
Exact Mass
141.078979
SMILES
C1C2C(C2CC(=O)O)CN1
InChI
InChI=1S/C7H11NO2/c9-7(10)1-4-5-2-8-3-6(4)5/h4-6,8H,1-3H2,(H,9,10)
InChIKey
GNOMKESJHGOJFG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Fraction Csp3
0.86
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
35.59
TPSA
49.33
LogP / Solubility
WLOGP
-0.07
MLOGP
-0.07
XLogP3
-2.7
Consensus LogP
-0.95
Log S (ESOL)
-0.54
Class (ESOL)
Very soluble
Log S (Ali)
-0.66
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.76
Class (SILICOS-IT)
Very 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)
-3.63
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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