CAS RN: 303186-36-9
PGUQU 3F
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250913 | 1g / 5g / 25g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS303186-36-9
- Purity/Analytical Methods: >99.0%
303186-36-9 / 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene
Basic Information
CAS
303186-36-9
Multi CAS
No
Molecular Formula
C28F8H18O
Molecular Weight
522.400000
Exact Mass
522.122990
InChI
InChI=1S/C28H18F8O/c1-2-3-15-4-6-16(7-5-15)17-8-9-20(21(29)10-17)18-11-22(30)26(23(31)12-18)28(35,36)37-19-13-24(32)27(34)25(33)14-19/h4-14H,2-3H2,1H3
InChIKey
BUTABAGHRNZUHX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
37
Aromatic heavy atom count
24
Fraction Csp3
0.14
Rotatable bonds
7
H-bond acceptors
1
Molar refractivity
122.02
TPSA
9.23
LogP / Solubility
WLOGP
8.94
MLOGP
7.9
XLogP3
9.3
Consensus LogP
8.71
Log S (ESOL)
-8.73
Class (ESOL)
Insoluble
Log S (Ali)
-10.3
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.31
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.44
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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