CAS RN: 54940-97-5
L-Citrulline DL-Malate 2:1
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS54940-97-5
- Purity/Analytical Methods: >99.0%
54940-97-5 / (2S)-2-amino-5-(carbamoylamino)pentanoic acid;2-hydroxybutanedioic acid
Basic Information
CAS
54940-97-5
Multi CAS
Yes
Molecular Formula
C10H19N3O8
Molecular Weight
309.270000
Exact Mass
309.117215
InChI
InChI=1S/C6H13N3O3.C4H6O5/c7-4(5(10)11)2-1-3-9-6(8)12;5-2(4(8)9)1-3(6)7/h4H,1-3,7H2,(H,10,11)(H3,8,9,12);2,5H,1H2,(H,6,7)(H,8,9)/t4-;/m0./s1
InChIKey
DROVUXYZTXCEBX-WCCKRBBISA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Fraction Csp3
0.6
Rotatable bonds
8
H-bond acceptors
6
H-bond donors
7
Molar refractivity
68.33
TPSA
213.27
LogP / Solubility
WLOGP
-2.25
MLOGP
-1.96
XLogP3
-2.25
Consensus LogP
-2.15
Log S (ESOL)
0.19
Class (ESOL)
Highly soluble
Log S (Ali)
-0.47
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.77
Class (SILICOS-IT)
Very 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)
-6.2
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
3.5
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