![CAS 945907-04-0 1-Propanone, 1-[4-[2-(4-fluorophenoxy)ethyl]-1-piperazinyl]-3-(4-hydroxyphenyl)- molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/945907-04-0.png)
CAS RN: 945907-04-0
1-Propanone, 1-[4-[2-(4-fluorophenoxy)ethyl]-1-piperazinyl]-3-(4-hydroxyphenyl)-
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260614 | 1mg | Out of stock | 15 business days | Inquiry |
- Product code: LINP929940
945907-04-0 / 1-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-3-(4-hydroxyphenyl)propan-1-one
Basic Information
CAS
945907-04-0
Multi CAS
No
Molecular Formula
C21FH25N2O3
Molecular Weight
372.400000
Exact Mass
372.184921
InChI
InChI=1S/C21H25FN2O3/c22-18-4-8-20(9-5-18)27-16-15-23-11-13-24(14-12-23)21(26)10-3-17-1-6-19(25)7-2-17/h1-2,4-9,25H,3,10-16H2
InChIKey
FKVGNHBWJUNTAO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.38
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
1
Molar refractivity
101.34
TPSA
53.01
LogP / Solubility
WLOGP
2.69
MLOGP
2.39
XLogP3
2.8
Consensus LogP
2.63
Log S (ESOL)
-3.71
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.55
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.15
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.08
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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