CAS RN: 847728-01-2
CJ-42794
Product Availability
Choose a grade to view its available package options.
7 package records6 with current stock2 grade groups
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260202 | 10mg / 50mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS847728-01-2
- Purity/Analytical Methods: >99.0%
847728-01-2 / 4-[(1S)-1-[[5-chloro-2-(4-fluorophenoxy)benzoyl]amino]ethyl]benzoic acid
Basic Information
CAS
847728-01-2
Multi CAS
Yes
Molecular Formula
C22H17CLFNO4
Molecular Weight
413.800000
Exact Mass
413.083014
InChI
InChI=1S/C22H17ClFNO4/c1-13(14-2-4-15(5-3-14)22(27)28)25-21(26)19-12-16(23)6-11-20(19)29-18-9-7-17(24)8-10-18/h2-13H,1H3,(H,25,26)(H,27,28)/t13-/m0/s1
InChIKey
MWBNCZHVEXULBD-ZDUSSCGKSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
18
Fraction Csp3
0.09
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
2
Molar refractivity
107.21
TPSA
75.63
LogP / Solubility
WLOGP
5.46
MLOGP
4.83
XLogP3
4.9
Consensus LogP
5.06
Log S (ESOL)
-5.91
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.9
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.6
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.37
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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