CAS RN: 2301866-59-9
DO264
Product Availability
Choose a grade to view its available package options.
6 package records6 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260227 | 100mg | In stock | Shanghai | Inquiry |
| Batchno.20250717 | 10mg | In stock | Shanghai | Inquiry |
| Batchno.20250224 | 250mg | In stock | Shanghai | Inquiry |
| Batchno.20260612 | 25mg | In stock | Shanghai | Inquiry |
| Batchno.20250722 | 50mg | In stock | Shanghai | Inquiry |
| Batchno.20250129 | 5mg | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS2301866-59-9
- Purity/Analytical Methods: >99.0%
2301866-59-9 / 1-[1-[3-chloro-4-[2-chloro-4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylthiourea
Basic Information
CAS
2301866-59-9
Multi CAS
No
Molecular Formula
C23H20Cl2F3N5O2S
Molecular Weight
558.400000
Exact Mass
557.066686
SMILES
C1CN(CCC1NC(=S)NC2=CN=CC=C2)C3=NC=CC(=C3Cl)OC4=C(C=C(C=C4)OC(F)(F)F)Cl
InChI
InChI=1S/C23H20Cl2F3N5O2S/c24-17-12-16(35-23(26,27)28)3-4-18(17)34-19-5-9-30-21(20(19)25)33-10-6-14(7-11-33)31-22(36)32-15-2-1-8-29-13-15/h1-5,8-9,12-14H,6-7,10-11H2,(H2,31,32,36)
InChIKey
PIEQDBPBBQPLPL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
36
Aromatic heavy atom count
18
Fraction Csp3
0.26
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
2
Molar refractivity
136.28
TPSA
71.54
LogP / Solubility
WLOGP
6.43
MLOGP
5.7
XLogP3
6.1
Consensus LogP
6.08
Log S (ESOL)
-7.33
Class (ESOL)
Insoluble
Log S (Ali)
-8.78
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.35
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.56
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
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