CAS RN: 104076-39-3
SKF 95282
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.20250429 | 5mg / 10mg / 25mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS104076-39-3
- Purity/Analytical Methods: >99.0%
104076-39-3 / bis((Z)-but-2-enedioic acid);N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-1,3-benzothiazol-2-amine
Zolantidine dimaleate | UNII-AL1YII70LM | AL1YII70LM
Basic Information
CAS
104076-39-3
Multi CAS
Yes
Molecular Formula
C30H35N3O9S
Molecular Weight
613.700000
Exact Mass
613.209401
SMILES
C1CCN(CC1)CC2=CC(=CC=C2)OCCCNC3=NC4=CC=CC=C4S3.C(=C\C(=O)O)\C(=O)O.C(=C\C(=O)O)\C(=O)O
InChI
InChI=1S/C22H27N3OS.2C4H4O4/c1-4-13-25(14-5-1)17-18-8-6-9-19(16-18)26-15-7-12-23-22-24-20-10-2-3-11-21(20)27-22;2*5-3(6)1-2-4(7)8/h2-3,6,8-11,16H,1,4-5,7,12-15,17H2,(H,23,24);2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-
InChIKey
IECBEVAUEBZJCF-SPIKMXEPSA-N
Synonyms
Zolantidine dimaleate
UNII-AL1YII70LM
AL1YII70LM
DTXSID7045811
DTXCID5025811
Computed Properties
Structural Parameters
Heavy atom count
43
Aromatic heavy atom count
15
Fraction Csp3
0.3
Rotatable bonds
12
H-bond acceptors
9
H-bond donors
5
Molar refractivity
162.61
TPSA
186.59
LogP / Solubility
WLOGP
4.59
MLOGP
4.09
XLogP3
4.59
Consensus LogP
4.42
Log S (ESOL)
-6
Class (ESOL)
Insoluble
Log S (Ali)
-7.9
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.9
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.21
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
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