CAS RN: 79032-48-7
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250228 | 25mg / 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS79032-48-7
- Purity/Analytical Methods: >99.0%
79032-48-7 / 2-acetamido-3-methyl-3-nitrososulfanylbutanoic acid
Basic Information
CAS
79032-48-7
Multi CAS
Yes
Molecular Formula
C7H12N2O4S
Molecular Weight
220.250000
Exact Mass
220.051778
InChI
InChI=1S/C7H12N2O4S/c1-4(10)8-5(6(11)12)7(2,3)14-9-13/h5H,1-3H3,(H,8,10)(H,11,12)/t5-/m0/s1
InChIKey
ZIIQCSMRQKCOCT-YFKPBYRVSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Fraction Csp3
0.71
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
2
Molar refractivity
52.71
TPSA
95.83
LogP / Solubility
WLOGP
0.77
MLOGP
0.68
XLogP3
-0.3
Consensus LogP
0.38
Log S (ESOL)
-1.36
Class (ESOL)
Soluble
Log S (Ali)
-1.92
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.33
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
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)
-3.52
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
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