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CAS 76811-98-8 Fexofenadinone molecular structure lightbox
CAS RN: 76811-98-8

Fexofenadinone

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260207 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS76811-98-8
  • Purity/Analytical Methods: >99.0%
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76811-98-8 / 2-[4-[4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butanoyl]phenyl]-2-methylpropanoic acid

Standard CAS: 76811-98-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
76811-98-8
Multi CAS
Yes
Molecular Formula
C32H37NO4
Molecular Weight
499.600000
Exact Mass
499.272259
InChI
InChI=1S/C32H37NO4/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/h3-8,10-13,15-18,28,37H,9,14,19-23H2,1-2H3,(H,35,36)
InChIKey
NGAKDIWPTMPPFP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
37
Aromatic heavy atom count
18
Fraction Csp3
0.38
Rotatable bonds
10
H-bond acceptors
4
H-bond donors
2
Molar refractivity
145.72
TPSA
77.84

LogP / Solubility

WLOGP
5.66
MLOGP
5.02
XLogP3
3.1
Consensus LogP
4.59
Log S (ESOL)
-6.2
Class (ESOL)
Insoluble
Log S (Ali)
-7.74
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.81
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
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)
-1.75

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5

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