CAS RN: 202468-39-1
L-THREONINE (U-13C4)
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS202468-39-1
- Purity/Analytical Methods: >99.0%
202468-39-1 / (2S,3R)-2-(15N)azanyl-3-hydroxy(1,2,3,4-13C4)butanoic acid
Basic Information
CAS
202468-39-1
Multi CAS
No
Molecular Formula
C4H9NO3
Molecular Weight
124.084000
Exact Mass
124.068697
SMILES
[13CH3][13C@H]([13C@@H]([13C](=O)O)[15NH2])O
InChI
InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1/i1+1,2+1,3+1,4+1,5+1
InChIKey
AYFVYJQAPQTCCC-KJQIOZMZSA-N
Computed Properties
Structural Parameters
Heavy atom count
8
Fraction Csp3
0.75
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
3
Molar refractivity
27.29
TPSA
83.55
LogP / Solubility
WLOGP
-1.22
MLOGP
-1.08
XLogP3
-2.9
Consensus LogP
-1.73
Log S (ESOL)
0.32
Class (ESOL)
Highly soluble
Log S (Ali)
0.34
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.34
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)
-4.31
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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