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CAS 91683-37-3 “Flurbiprofen Acyl-β-D-glucuronide (Mixture of Diastereomers)” molecular structure lightbox
CAS RN: 91683-37-3

“Flurbiprofen Acyl-β-D-glucuronide (Mixture of Diastereomers)”

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3 package records2 with current stock2 grade groups
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  • Product code: starshine_CAS91683-37-3
  • Purity/Analytical Methods: >99.0%
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91683-37-3 / (3S,4S,5S,6S)-6-[2-(3-fluoro-4-phenylphenyl)propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Standard CAS: 91683-37-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
91683-37-3
Multi CAS
Yes
Molecular Formula
C21FH21O8
Molecular Weight
420.400000
Exact Mass
420.122046
InChI
InChI=1S/C21H21FO8/c1-10(12-7-8-13(14(22)9-12)11-5-3-2-4-6-11)20(28)30-21-17(25)15(23)16(24)18(29-21)19(26)27/h2-10,15-18,21,23-25H,1H3,(H,26,27)
InChIKey
PLPQBSOCUVSKTP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
12
Fraction Csp3
0.33
Rotatable bonds
5
H-bond acceptors
7
H-bond donors
4
Molar refractivity
100.66
TPSA
133.52

LogP / Solubility

WLOGP
1.03
MLOGP
0.93
XLogP3
2.1
Consensus LogP
1.35
Log S (ESOL)
-3.06
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.75
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.85
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.55

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5.5

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