CAS RN: 1346753-00-1
YHO-13351
Product Availability
Choose a grade to view its available package options.
5 package records1 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260105 | 1mg / 5mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1346753-00-1
- Purity/Analytical Methods: >99.0%
1346753-00-1 / [1-[5-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl] 2-(diethylamino)acetate;methanesulfonic acid
Basic Information
CAS
1346753-00-1
Multi CAS
No
Molecular Formula
C27H37N3O7S2
Molecular Weight
579.700000
Exact Mass
579.207293
SMILES
CCN(CC)CC(=O)OC1CCN(CC1)C2=CC=C(S2)/C=C(\C#N)/C3=CC(=C(C=C3)OC)OC.CS(=O)(=O)O
InChI
InChI=1S/C26H33N3O4S.CH4O3S/c1-5-28(6-2)18-26(30)33-21-11-13-29(14-12-21)25-10-8-22(34-25)15-20(17-27)19-7-9-23(31-3)24(16-19)32-4;1-5(2,3)4/h7-10,15-16,21H,5-6,11-14,18H2,1-4H3;1H3,(H,2,3,4)/b20-15+;
InChIKey
XOEIHKAPFXUACW-QMGGKDRNSA-N
Computed Properties
Structural Parameters
Heavy atom count
39
Aromatic heavy atom count
11
Fraction Csp3
0.48
Rotatable bonds
10
H-bond acceptors
10
H-bond donors
1
Molar refractivity
153.94
TPSA
129.4
LogP / Solubility
WLOGP
4.19
MLOGP
3.73
XLogP3
4.19
Consensus LogP
4.04
Log S (ESOL)
-5.62
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.34
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.1
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)
-3.28
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
4
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