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CAS 83799-24-0 Fexofenadine molecular structure lightbox
CAS RN: 83799-24-0

Fexofenadine

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4 package records4 with current stock1 grade group
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Batchno.20260224 1g In stock Inquiry
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  • Product code: LINF890445
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83799-24-0 / 2-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]phenyl]-2-methylpropanoic acid

Standard CAS: 83799-24-0 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
83799-24-0
Multi CAS
Yes
Molecular Formula
C32H39NO4
Molecular Weight
501.700000
Exact Mass
501.287909
InChI
InChI=1S/C32H39NO4/c1-31(2,30(35)36)25-17-15-24(16-18-25)29(34)14-9-21-33-22-19-28(20-23-33)32(37,26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-13,15-18,28-29,34,37H,9,14,19-23H2,1-2H3,(H,35,36)
InChIKey
RWTNPBWLLIMQHL-UHFFFAOYSA-N

Physical Properties

Melting Point
195-197 °C 142.5 °C
Physical Description
Solid
Appearance
Crystals from methanol-butanone
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
37
Aromatic heavy atom count
18
Fraction Csp3
0.41
Rotatable bonds
10
H-bond acceptors
4
H-bond donors
3
Molar refractivity
146.34
TPSA
81

LogP / Solubility

WLOGP
5.51
MLOGP
4.89
XLogP3
3
Consensus LogP
4.47
Log S (ESOL)
-6.12
Class (ESOL)
Insoluble
Log S (Ali)
-7.65
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.69
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.87

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Leadlikeness
No
Synthetic Accessibility
5

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