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CAS 1685278-08-3 Desfluoro flurbiprofen axetil molecular structure lightbox
CAS RN: 1685278-08-3

Desfluoro flurbiprofen axetil

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251103 25mg / 50mg / 100mg / 500mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1685278-08-3
  • Purity/Analytical Methods: >99.0%
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1685278-08-3 / 1-acetyloxyethyl 2-(4-phenylphenyl)propanoate

Standard CAS: 1685278-08-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1685278-08-3
Multi CAS
No
Molecular Formula
C19H20O4
Molecular Weight
312.400000
Exact Mass
312.136159
SMILES
CC(C1=CC=C(C=C1)C2=CC=CC=C2)C(=O)OC(C)OC(=O)C
InChI
InChI=1S/C19H20O4/c1-13(19(21)23-15(3)22-14(2)20)16-9-11-18(12-10-16)17-7-5-4-6-8-17/h4-13,15H,1-3H3
InChIKey
PDLDPSBDPAHNJP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.26
Rotatable bonds
5
H-bond acceptors
4
Molar refractivity
87.61
TPSA
52.6

LogP / Solubility

WLOGP
3.91
MLOGP
3.45
XLogP3
4.3
Consensus LogP
3.89
Log S (ESOL)
-4.3
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.94
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.54
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.85

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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