CAS RN: 105956-99-8
Clinafloxacin hydrochloride
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS105956-99-8
- Purity/Analytical Methods: >99.0%
105956-99-8 / 7-(3-aminopyrrolidin-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride
Clinafloxacin hydrochloride | Clinafloxacin HCl | CI-960 HCl
Basic Information
CAS
105956-99-8
Multi CAS
Yes
Molecular Formula
C17H18Cl2FN3O3
Molecular Weight
402.200000
Exact Mass
401.070925
SMILES
C1CC1N2C=C(C(=O)C3=CC(=C(C(=C32)Cl)N4CCC(C4)N)F)C(=O)O.Cl
InChI
InChI=1S/C17H17ClFN3O3.ClH/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);1H
InChIKey
BMACYHMTJHBPOX-UHFFFAOYSA-N
Synonyms
Clinafloxacin hydrochloride
Clinafloxacin HCl
CI-960 HCl
NSC-759859
G17M59V0FY
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
10
Fraction Csp3
0.41
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
2
Molar refractivity
100.46
TPSA
88.56
LogP / Solubility
WLOGP
2.79
MLOGP
2.48
XLogP3
2.79
Consensus LogP
2.69
Log S (ESOL)
-4.18
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.87
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.95
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
Yes
Log Kp (skin permeation)
-3.2
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
