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CAS 54910-89-3 Fluoxetine molecular structure lightbox
CAS RN: 54910-89-3

Fluoxetine

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  • Product code: starshine_CAS54910-89-3
  • Purity/Analytical Methods: >99.0%
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54910-89-3 / N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine

Standard CAS: 54910-89-3 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
54910-89-3
Multi CAS
Yes
Molecular Formula
C17F3H18NO
Molecular Weight
309.330000
Exact Mass
309.134049
InChI
InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3
InChIKey
RTHCYVBBDHJXIQ-UHFFFAOYSA-N

Physical Properties

Melting Point
179 - 182 °C
Boiling Point
395.1°C at 760 mmHg
Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.29
Rotatable bonds
6
H-bond acceptors
2
H-bond donors
1
Molar refractivity
79.8
TPSA
21.26

LogP / Solubility

WLOGP
4.44
MLOGP
3.92
XLogP3
4
Consensus LogP
4.12
Log S (ESOL)
-4.56
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.3
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.07
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
No
Log Kp (skin permeation)
-1.46

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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