CAS RN: 866206-55-5
PRX-08066
Product Availability
Choose a grade to view its available package options.
6 package records5 with current stock2 grade groups
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251209 | 1mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS866206-55-5
- Purity/Analytical Methods: >99.0%
866206-55-5 / (Z)-but-2-enedioic acid;5-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]-2-fluorobenzonitrile
Basic Information
CAS
866206-55-5
Multi CAS
Yes
Molecular Formula
C23H21CLFN5O4S
Molecular Weight
518.000000
Exact Mass
517.098681
InChI
InChI=1S/C19H17ClFN5S.C4H4O4/c20-17-8-15-18(23-11-24-19(15)27-17)25-14-3-5-26(6-4-14)10-12-1-2-16(21)13(7-12)9-22;5-3(6)1-2-4(7)8/h1-2,7-8,11,14H,3-6,10H2,(H,23,24,25);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKey
RPYIKXHIQXRXEM-BTJKTKAUSA-N
Computed Properties
Structural Parameters
Heavy atom count
35
Aromatic heavy atom count
15
Fraction Csp3
0.26
Rotatable bonds
6
H-bond acceptors
8
H-bond donors
3
Molar refractivity
129.87
TPSA
139.44
LogP / Solubility
WLOGP
4.14
MLOGP
3.68
XLogP3
4.14
Consensus LogP
3.99
Log S (ESOL)
-5.58
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.8
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.19
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)
-2.94
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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