28829-38-1 / sodium (2S)-2-amino-5-hydroxy-5-oxopentanoate
Basic Information
CAS
28829-38-1
Multi CAS
No
Molecular Formula
C5H8NNaO4
Molecular Weight
169.110000
Exact Mass
169.035102
InChI
InChI=1S/C5H9NO4.Na/c6-3(5(9)10)1-2-4(7)8;/h3H,1-2,6H2,(H,7,8)(H,9,10);/q;+1/p-1/t3-;/m0./s1
InChIKey
LPUQAYUQRXPFSQ-DFWYDOINSA-M
Physical Properties
Physical Description
White, practically odourless crystals or crystalline powder
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
0.6
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
29.85
TPSA
103.45
LogP / Solubility
WLOGP
-5.07
MLOGP
-4.46
XLogP3
-5.07
Consensus LogP
-4.87
Log S (ESOL)
2.57
Class (ESOL)
Highly soluble
Log S (Ali)
2.71
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
2.97
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)
-7.35
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
