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CAS 105956-97-6 Clinafloxacin molecular structure lightbox
CAS RN: 105956-97-6

Clinafloxacin

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  • Product code: starshine_CAS105956-97-6
  • Purity/Analytical Methods: >99.0%
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105956-97-6 / 7-(3-aminopyrrolidin-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

CLINAFLOXACIN | CI-960 | clinafloxacine

Standard CAS: 105956-97-6 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
105956-97-6
Multi CAS
Yes
Molecular Formula
C17H17ClFN3O3
Molecular Weight
365.800000
Exact Mass
365.094247
SMILES
C1CC1N2C=C(C(=O)C3=CC(=C(C(=C32)Cl)N4CCC(C4)N)F)C(=O)O
InChI
InChI=1S/C17H17ClFN3O3/c18-13-14-10(5-12(19)15(13)21-4-3-8(20)6-21)16(23)11(17(24)25)7-22(14)9-1-2-9/h5,7-9H,1-4,6,20H2,(H,24,25)
InChIKey
QGPKADBNRMWEQR-UHFFFAOYSA-N
Synonyms
CLINAFLOXACIN CI-960 clinafloxacine clinafloxacino 7-(3-aminopyrrolidin-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
10
Fraction Csp3
0.41
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
2
Molar refractivity
93.21
TPSA
88.56

LogP / Solubility

WLOGP
2.36
MLOGP
2.1
XLogP3
0.4
Consensus LogP
1.62
Log S (ESOL)
-3.7
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.27
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.36
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.27

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Health Hazard
Signal
Warning
GHS Hazard Statements
H361 (100%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]
Precautionary Statement Codes
P203, P280, P318, P405, and P501

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