CAS RN: 96192-34-6
α-Fructoselysine Dihydrochloride
Product Availability
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3 package records1 with current stock1 grade group
- Product code: starshine_CAS96192-34-6
- Purity/Analytical Methods: >99.0%
96192-34-6 / (2S)-6-amino-2-[[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl]amino]hexanoic acid;hydrochloride
Basic Information
CAS
96192-34-6
Multi CAS
Yes
Molecular Formula
C12H25CLN2O7
Molecular Weight
344.790000
Exact Mass
344.135029
InChI
InChI=1S/C12H24N2O7/c13-4-2-1-3-7(11(18)19)14-6-12(20)10(17)9(16)8(15)5-21-12/h7-10,14-17,20H,1-6,13H2,(H,18,19)/t7-,8+,9+,10-,12?/m0/s1
InChIKey
MJTOFLFMNGKVNS-PPNLDZOPSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Fraction Csp3
0.83
Rotatable bonds
12
H-bond acceptors
8
H-bond donors
7
Molar refractivity
79.69
TPSA
173.34
LogP / Solubility
WLOGP
-2.78
MLOGP
-2.43
XLogP3
-2.78
Consensus LogP
-2.66
Log S (ESOL)
0.56
Class (ESOL)
Highly soluble
Log S (Ali)
-0.38
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-1.04
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)
-6.79
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
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