CAS RN: 1416133-89-5
JW 642
Product Availability
Choose a grade to view its available package options.
9 package records6 with current stock3 grade groups
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250728 | 10mg / 25mg / 50mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1416133-89-5
- Purity/Analytical Methods: >99.0%
1416133-89-5 / 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(3-phenoxyphenyl)methyl]piperazine-1-carboxylate
Basic Information
CAS
1416133-89-5
Multi CAS
No
Molecular Formula
C21H20F6N2O3
Molecular Weight
462.400000
Exact Mass
462.137811
SMILES
C1CN(CCN1CC2=CC(=CC=C2)OC3=CC=CC=C3)C(=O)OC(C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C21H20F6N2O3/c22-20(23,24)18(21(25,26)27)32-19(30)29-11-9-28(10-12-29)14-15-5-4-8-17(13-15)31-16-6-2-1-3-7-16/h1-8,13,18H,9-12,14H2
InChIKey
AVSCNEOUWSVZEY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
12
Fraction Csp3
0.38
Rotatable bonds
5
H-bond acceptors
4
Molar refractivity
102.19
TPSA
42.01
LogP / Solubility
WLOGP
5.23
MLOGP
4.63
XLogP3
5.3
Consensus LogP
5.05
Log S (ESOL)
-5.95
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.12
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.6
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.83
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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