CAS RN: 84434-12-8
Sodium 3-((2-aminoethyl)amino)propanoate
Product Availability
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3 package records0 with current stock1 grade group
- Product code: LINS900376
84434-12-8 / sodium 3-(2-aminoethylamino)propanoate
Basic Information
CAS
84434-12-8
Multi CAS
Yes
Molecular Formula
C5H11N2NAO2
Molecular Weight
154.140000
Exact Mass
154.071822
InChI
InChI=1S/C5H12N2O2.Na/c6-2-4-7-3-1-5(8)9;/h7H,1-4,6H2,(H,8,9);/q;+1/p-1
InChIKey
GRRYHLMTCTVDNC-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
10
Fraction Csp3
0.8
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
2
Molar refractivity
31.55
TPSA
78.18
LogP / Solubility
WLOGP
-5.32
MLOGP
-4.69
XLogP3
-5.32
Consensus LogP
-5.11
Log S (ESOL)
2.89
Class (ESOL)
Highly soluble
Log S (Ali)
3.02
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
3.15
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)
-7.44
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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