CAS RN: 59587-09-6
N-Acetyl-L-cysteine ethyl ester
Product Availability
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5 package records5 with current stock1 grade group
- Product code: starshine_CAS59587-09-6
- Purity/Analytical Methods: >99.0%
59587-09-6 / ethyl (2R)-2-acetamido-3-sulfanylpropanoate
Basic Information
CAS
59587-09-6
Multi CAS
Yes
Molecular Formula
C7H13NO3S
Molecular Weight
191.250000
Exact Mass
191.061614
InChI
InChI=1S/C7H13NO3S/c1-3-11-7(10)6(4-12)8-5(2)9/h6,12H,3-4H2,1-2H3,(H,8,9)/t6-/m0/s1
InChIKey
MSMRAGNKRYVTCX-LURJTMIESA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
0.71
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
48.09
TPSA
55.4
LogP / Solubility
WLOGP
-0.02
MLOGP
-0.02
XLogP3
1.1
Consensus LogP
0.35
Log S (ESOL)
-0.75
Class (ESOL)
Very soluble
Log S (Ali)
-1.12
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.37
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)
-3.9
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
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