CAS RN: 945976-43-2
LP 533401
Product Availability
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8 package records8 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250117 | 100mg | In stock | Shanghai | Inquiry |
| Batchno.20251221 | 10mg | In stock | Shanghai | Inquiry |
| Batchno.20260627 | 1g | In stock | Shanghai | Inquiry |
| Batchno.20250214 | 1mg | In stock | Shanghai | Inquiry |
| Batchno.20260314 | 250mg | In stock | Shanghai | Inquiry |
| Batchno.20250620 | 25mg | In stock | Shanghai | Inquiry |
| Batchno.20250423 | 50mg | In stock | Shanghai | Inquiry |
| Batchno.20250625 | 5mg | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS945976-43-2
- Purity/Analytical Methods: >99.0%
945976-43-2 / 2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-[4-(3-fluorophenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid
Basic Information
CAS
945976-43-2
Multi CAS
Yes
Molecular Formula
C27F4H22N4O3
Molecular Weight
526.500000
Exact Mass
526.162803
InChI
InChI=1S/C27H22F4N4O3/c28-20-3-1-2-19(13-20)16-8-10-18(11-9-16)24(27(29,30)31)38-23-14-22(34-26(33)35-23)17-6-4-15(5-7-17)12-21(32)25(36)37/h1-11,13-14,21,24H,12,32H2,(H,36,37)(H2,33,34,35)/t21-,24?/m0/s1
InChIKey
JZWUKILTKYJLCN-XEGCMXMBSA-N
Computed Properties
Structural Parameters
Heavy atom count
38
Aromatic heavy atom count
24
Fraction Csp3
0.15
Rotatable bonds
8
H-bond acceptors
6
H-bond donors
3
Molar refractivity
132.46
TPSA
124.35
LogP / Solubility
WLOGP
5.17
MLOGP
4.59
XLogP3
2.9
Consensus LogP
4.22
Log S (ESOL)
-6.3
Class (ESOL)
Insoluble
Log S (Ali)
-7.61
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.33
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
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)
-2.26
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Leadlikeness
No
Synthetic Accessibility
5.5
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