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CAS 616205-76-6 GATIFLOXACIN RELATED COMPOUND A molecular structure lightbox
CAS RN: 616205-76-6

GATIFLOXACIN RELATED COMPOUND A

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  • Product code: starshine_CAS616205-76-6
  • Purity/Analytical Methods: >99.0%
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616205-76-6 / 1-cyclopropyl-6-fluoro-8-hydroxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid

Standard CAS: 616205-76-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
616205-76-6
Multi CAS
No
Molecular Formula
C18FH20N3O4
Molecular Weight
361.400000
Exact Mass
361.143784
InChI
InChI=1S/C18H20FN3O4/c1-9-7-21(5-4-20-9)15-13(19)6-11-14(17(15)24)22(10-2-3-10)8-12(16(11)23)18(25)26/h6,8-10,20,24H,2-5,7H2,1H3,(H,25,26)
InChIKey
DXDATEPTOGKWES-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
10
Fraction Csp3
0.44
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
3
Molar refractivity
94.74
TPSA
94.8

LogP / Solubility

WLOGP
1.68
MLOGP
1.5
XLogP3
-1.1
Consensus LogP
0.69
Log S (ESOL)
-3.22
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.73
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.76
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.73

Drug-likeness / Medicinal Chemistry

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

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