CAS RN: 7675-65-2
N-(2-Nitrophenylsulfenyl)-S-benzyl-L-cysteine Dicyclohexylammonium Salt
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260107 | 200mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: ICTN0361
- Purity/Analytical Methods: >99.0%(T)
7675-65-2 / (2R)-3-benzylsulfanyl-2-[(2-nitrophenyl)sulfanylamino]propanoate;dicyclohexylazanium
Basic Information
CAS
7675-65-2
Multi CAS
Yes
Molecular Formula
C28H39N3O4S2
Molecular Weight
545.800000
Exact Mass
545.238199
InChI
InChI=1S/C16H16N2O4S2.C12H23N/c19-16(20)13(11-23-10-12-6-2-1-3-7-12)17-24-15-9-5-4-8-14(15)18(21)22;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-9,13,17H,10-11H2,(H,19,20);11-13H,1-10H2/t13-;/m0./s1
InChIKey
MAUIFYQGIWFDHJ-ZOWNYOTGSA-N
Computed Properties
Structural Parameters
Heavy atom count
37
Aromatic heavy atom count
12
Fraction Csp3
0.54
Rotatable bonds
11
H-bond acceptors
7
H-bond donors
2
Molar refractivity
149.16
TPSA
111.91
LogP / Solubility
WLOGP
4.46
MLOGP
3.97
XLogP3
4.46
Consensus LogP
4.3
Log S (ESOL)
-5.55
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.25
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.23
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.88
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5
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