68187-32-6 / disodium;2-aminopentanedioate
Basic Information
CAS
68187-32-6
Multi CAS
Yes
Molecular Formula
C5H7NNA2O4
Molecular Weight
191.090000
Exact Mass
191.017046
InChI
InChI=1S/C5H9NO4.2Na/c6-3(5(9)10)1-2-4(7)8;;/h3H,1-2,6H2,(H,7,8)(H,9,10);;/q;2*+1/p-2
InChIKey
PXEDJBXQKAGXNJ-UHFFFAOYSA-L
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
0.6
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
1
Molar refractivity
27.22
TPSA
106.28
LogP / Solubility
WLOGP
-9.4
MLOGP
-8.27
XLogP3
-9.4
Consensus LogP
-9.02
Log S (ESOL)
5.16
Class (ESOL)
Highly soluble
Log S (Ali)
5.66
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
6.42
Class (SILICOS-IT)
Highly 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)
-10.56
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
