CAS RN: 2225819-06-5
BAY-2402234
Product Availability
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10 package records9 with current stock3 grade groups
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250316 | 100mg | In stock | Shanghai | Inquiry |
| Batchno.20251214 | 10mg | In stock | Shanghai | Inquiry |
| Batchno.20250507 | 1mg | In stock | Shanghai | Inquiry |
| Batchno.20250319 | 25mg | In stock | Shanghai | Inquiry |
| Batchno.20251213 | 50mg | In stock | Shanghai | Inquiry |
| Batchno.20250130 | 5mg | In stock | Shanghai | Inquiry |
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20251009 | 1ml | In stock | Inquiry |
- Product code: starshine_CAS2225819-06-5
- Purity/Analytical Methods: >99.0%
2225819-06-5 / N-(2-chloro-6-fluorophenyl)-4-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide
Basic Information
CAS
2225819-06-5
Multi CAS
No
Molecular Formula
C21H18ClF5N4O4
Molecular Weight
520.800000
Exact Mass
520.093674
SMILES
CCN1C(=NN(C1=O)C2=C(C=C(C(=C2)O[C@@H](C)C(F)(F)F)C(=O)NC3=C(C=CC=C3Cl)F)F)CO
InChI
InChI=1S/C21H18ClF5N4O4/c1-3-30-17(9-32)29-31(20(30)34)15-8-16(35-10(2)21(25,26)27)11(7-14(15)24)19(33)28-18-12(22)5-4-6-13(18)23/h4-8,10,32H,3,9H2,1-2H3,(H,28,33)/t10-/m0/s1
InChIKey
KNVJMHHAXCPZHF-JTQLQIEISA-N
Computed Properties
Structural Parameters
Heavy atom count
35
Aromatic heavy atom count
17
Fraction Csp3
0.29
Rotatable bonds
7
H-bond acceptors
7
H-bond donors
2
Molar refractivity
114.89
TPSA
98.38
LogP / Solubility
WLOGP
4.06
MLOGP
3.61
XLogP3
4
Consensus LogP
3.89
Log S (ESOL)
-5.52
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.76
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.26
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.01
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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