CAS RN: 80134-83-4
L-LEUCINE-1-13C-15N
Product Availability
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5 package records5 with current stock1 grade group
- Product code: starshine_CAS80134-83-4
- Purity/Analytical Methods: >99.0%
80134-83-4 / (2S)-2-(15N)azanyl-4-methyl(113C)pentanoic acid
Basic Information
CAS
80134-83-4
Multi CAS
No
Molecular Formula
C6H13NO2
Molecular Weight
133.160000
Exact Mass
133.095018
InChI
InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1/i6+1,7+1
InChIKey
ROHFNLRQFUQHCH-XAAHKOKXSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
0.83
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
35.07
TPSA
63.32
LogP / Solubility
WLOGP
0.44
MLOGP
0.38
XLogP3
-1.5
Consensus LogP
-0.23
Log S (ESOL)
-0.74
Class (ESOL)
Very soluble
Log S (Ali)
-0.96
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-1.24
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.2
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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