CAS RN: 5746-04-3
NE-CARBOXYMETHYL-L-LYSINE
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS5746-04-3
- Purity/Analytical Methods: >99.0%
5746-04-3 / (2S)-2-amino-6-(carboxymethylamino)hexanoic acid
Basic Information
CAS
5746-04-3
Multi CAS
Yes
Molecular Formula
C8H16N2O4
Molecular Weight
204.220000
Exact Mass
204.111007
InChI
InChI=1S/C8H16N2O4/c9-6(8(13)14)3-1-2-4-10-5-7(11)12/h6,10H,1-5,9H2,(H,11,12)(H,13,14)/t6-/m0/s1
InChIKey
NUXSIDPKKIEIMI-LURJTMIESA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Fraction Csp3
0.75
Rotatable bonds
8
H-bond acceptors
4
H-bond donors
4
Molar refractivity
49.97
TPSA
112.65
LogP / Solubility
WLOGP
-0.76
MLOGP
-0.67
XLogP3
-5.2
Consensus LogP
-2.21
Log S (ESOL)
-0.1
Class (ESOL)
Very soluble
Log S (Ali)
-0.69
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-1.32
Class (SILICOS-IT)
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)
-4.5
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
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