CAS RN: 228716-16-3
C9-1AT
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250611 | 100mg | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS228716-16-3
- Purity/Analytical Methods: >99.0%
228716-16-3 / N-nonyl-3-sulfanylpropanamide
Basic Information
CAS
228716-16-3
Multi CAS
No
Molecular Formula
C12H25NOS
Molecular Weight
231.400000
Exact Mass
231.165686
SMILES
CCCCCCCCCNC(=O)CCS
InChI
InChI=1S/C12H25NOS/c1-2-3-4-5-6-7-8-10-13-12(14)9-11-15/h15H,2-11H2,1H3,(H,13,14)
InChIKey
CKRXZOZYQYDWIQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Fraction Csp3
0.92
Rotatable bonds
10
H-bond acceptors
2
H-bond donors
2
Molar refractivity
69.47
TPSA
29.1
LogP / Solubility
WLOGP
3.17
MLOGP
2.8
XLogP3
3.7
Consensus LogP
3.22
Log S (ESOL)
-2.61
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.75
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-5
Class (SILICOS-IT)
Slightly 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)
-1.88
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
1.5
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