CAS RN: 186205-33-4
CY2-SE
Product Availability
Choose a grade to view its available package options.
10 package records6 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250424 | 100mg | In stock | Shanghai | Inquiry |
| Batchno.20250914 | 1mg | In stock | Shanghai, Shenzhen, Tianjin | Inquiry |
| Batchno.20250129 | 250mg | Out of stock | Inquiry | |
| Batchno.20260205 | 25mg | In stock | Shanghai | Inquiry |
| Batchno.20260320 | 50mg | In stock | Shanghai | Inquiry |
| Batchno.20260202 | 5mg / 25mg / 100mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS186205-33-4
- Purity/Analytical Methods: >99.0%
186205-33-4 / (2,5-dioxopyrrolidin-1-yl) 6-[2-[(E,3Z)-3-(3-ethyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]-1,3-benzoxazol-3-ium-3-yl]hexanoate iodide
Basic Information
CAS
186205-33-4
Multi CAS
No
Molecular Formula
C29H30IN3O6
Molecular Weight
643.500000
Exact Mass
643.117930
SMILES
CCN\1C2=CC=CC=C2O/C1=C\C=C\C3=[N+](C4=CC=CC=C4O3)CCCCCC(=O)ON5C(=O)CCC5=O.[I-]
InChI
InChI=1S/C29H30N3O6.HI/c1-2-30-21-11-5-7-13-23(21)36-27(30)15-10-16-28-31(22-12-6-8-14-24(22)37-28)20-9-3-4-17-29(35)38-32-25(33)18-19-26(32)34;/h5-8,10-16H,2-4,9,17-20H2,1H3;1H/q+1;/p-1
InChIKey
RQYPAAVMQSMNBY-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
39
Aromatic heavy atom count
15
Fraction Csp3
0.31
Rotatable bonds
10
H-bond acceptors
7
Molar refractivity
139.26
TPSA
93.17
LogP / Solubility
WLOGP
1.67
MLOGP
1.52
XLogP3
1.67
Consensus LogP
1.62
Log S (ESOL)
-4.5
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.04
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.42
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.46
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5
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