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CAS 98106-17-3 Difloxacin molecular structure lightbox
CAS RN: 98106-17-3

Difloxacin

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Batchno.20251012 100mg In stock Inquiry
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  • Product code: starshine_CAS98106-17-3
  • Purity/Analytical Methods: >99.0%
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98106-17-3 / 6-fluoro-1-(4-fluorophenyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid

Standard CAS: 98106-17-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
98106-17-3
Multi CAS
Yes
Molecular Formula
C21F2H19N3O3
Molecular Weight
399.400000
Exact Mass
399.139448
InChI
InChI=1S/C21H19F2N3O3/c1-24-6-8-25(9-7-24)19-11-18-15(10-17(19)23)20(27)16(21(28)29)12-26(18)14-4-2-13(22)3-5-14/h2-5,10-12H,6-9H2,1H3,(H,28,29)
InChIKey
NOCJXYPHIIZEHN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
16
Fraction Csp3
0.24
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
106.13
TPSA
65.78

LogP / Solubility

WLOGP
2.72
MLOGP
2.42
XLogP3
1.6
Consensus LogP
2.25
Log S (ESOL)
-4.24
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.8
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.87
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.23

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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