CAS RN: 161190-26-7
SPD-473 (citrate)
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.20250420 | 5mg / 25mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS161190-26-7
- Purity/Analytical Methods: >99.0%
161190-26-7 / 1-[1-(3,4-dichlorophenyl)cyclobutyl]-2-[3-(dimethylamino)propylsulfanyl]ethanone;2-hydroxypropane-1,2,3-tricarboxylic acid
Basic Information
CAS
161190-26-7
Multi CAS
No
Molecular Formula
C23H31Cl2NO8S
Molecular Weight
552.500000
Exact Mass
551.114744
SMILES
CN(C)CCCSCC(=O)C1(CCC1)C2=CC(=C(C=C2)Cl)Cl.C(C(=O)O)C(CC(=O)O)(C(=O)O)O
InChI
InChI=1S/C17H23Cl2NOS.C6H8O7/c1-20(2)9-4-10-22-12-16(21)17(7-3-8-17)13-5-6-14(18)15(19)11-13;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-6,11H,3-4,7-10,12H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKey
NWEDOXGMRSZNHG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
35
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
13
H-bond acceptors
7
H-bond donors
4
Molar refractivity
134.59
TPSA
152.44
LogP / Solubility
WLOGP
3.42
MLOGP
3.05
XLogP3
3.42
Consensus LogP
3.3
Log S (ESOL)
-4.69
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.56
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.65
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.66
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
2.5
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