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CAS 1234015-51-0 Ethanone, 1-[4-[2-(4-fluorophenoxy)ethyl]-1-piperazinyl]-2-(4-hydroxyphenyl)- molecular structure lightbox
CAS RN: 1234015-51-0

Ethanone, 1-[4-[2-(4-fluorophenoxy)ethyl]-1-piperazinyl]-2-(4-hydroxyphenyl)-

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Batchno.20250316 1mg Out of stock 15 business days Inquiry
  • Product code: LINE929939
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1234015-51-0 / 1-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-2-(4-hydroxyphenyl)ethanone

Standard CAS: 1234015-51-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1234015-51-0
Multi CAS
No
Molecular Formula
C20H23FN2O3
Molecular Weight
358.400000
Exact Mass
358.169271
SMILES
C1CN(CCN1CCOC2=CC=C(C=C2)F)C(=O)CC3=CC=C(C=C3)O
InChI
InChI=1S/C20H23FN2O3/c21-17-3-7-19(8-4-17)26-14-13-22-9-11-23(12-10-22)20(25)15-16-1-5-18(24)6-2-16/h1-8,24H,9-15H2
InChIKey
NKYRAZKJFHUDRP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.35
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
1
Molar refractivity
96.73
TPSA
53.01

LogP / Solubility

WLOGP
2.3
MLOGP
2.04
XLogP3
2.5
Consensus LogP
2.28
Log S (ESOL)
-3.45
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.16
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.62
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
No
Log Kp (skin permeation)
-3.28

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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