CAS RN: 146368-16-3
CY3 NHS ESTER
Product Availability
Choose a grade to view its available package options.
6 package records6 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260316 | 100mg | In stock | Shanghai | Inquiry |
| Batchno.20251028 | 10mg | In stock | Shanghai | Inquiry |
| Batchno.20250214 | 1mg | In stock | Shanghai | Inquiry |
| Batchno.20250127 | 25mg | In stock | Shanghai | Inquiry |
| Batchno.20250731 | 50mg | In stock | Shanghai | Inquiry |
| Batchno.20250421 | 5mg | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS146368-16-3
- Purity/Analytical Methods: >99.0%
146368-16-3 / 2-[3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate
Basic Information
CAS
146368-16-3
Multi CAS
No
Molecular Formula
C35H41N3O10S2
Molecular Weight
727.800000
Exact Mass
727.223337
SMILES
CCN1C2=C(C=C(C=C2)S(=O)(=O)[O-])C(C1=CC=CC3=[N+](C4=C(C3(C)C)C=C(C=C4)S(=O)(=O)O)CCCCCC(=O)ON5C(=O)CCC5=O)(C)C
InChI
InChI=1S/C35H41N3O10S2/c1-6-36-27-16-14-23(49(42,43)44)21-25(27)34(2,3)29(36)11-10-12-30-35(4,5)26-22-24(50(45,46)47)15-17-28(26)37(30)20-9-7-8-13-33(41)48-38-31(39)18-19-32(38)40/h10-12,14-17,21-22H,6-9,13,18-20H2,1-5H3,(H-,42,43,44,45,46,47)
InChIKey
SOVMUUCAZOFIQP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
50
Aromatic heavy atom count
12
Fraction Csp3
0.43
Rotatable bonds
12
H-bond acceptors
10
H-bond donors
1
Molar refractivity
182.4
TPSA
181.5
LogP / Solubility
WLOGP
4.64
MLOGP
4.15
XLogP3
3.4
Consensus LogP
4.06
Log S (ESOL)
-6.66
Class (ESOL)
Insoluble
Log S (Ali)
-8.88
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.68
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
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)
-3.87
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5
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