1-Cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid xhydrochlorid

Introduction

CAS No. :	86483-48-9	MDL No. :	MFCD00079044
Formula :	C17H18FN3O3.xHCl	Boiling Point :	-
Linear Structure Formula :	C4H9N2C9H3FN(C3H5)(O)(COOH)·HCl	InChI Key :	DIOIOSKKIYDRIQ-UHFFFAOYSA-N
M.W :	367.80 (monohydrochloride basis)	Pubchem ID :	62999
Synonyms :

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.41
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	102.21
TPSA :	74.57 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-0.28
Log Po/w (WLOGP) :	1.98
Log Po/w (MLOGP) :	1.52
Log Po/w (SILICOS-IT) :	1.9
Consensus Log Po/w :	1.02

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.04
Solubility :	3.34 mg/ml ; 0.00908 mol/l
Class :	Soluble
Log S (Ali) :	-0.83
Solubility :	54.8 mg/ml ; 0.149 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.5
Solubility :	0.115 mg/ml ; 0.000313 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.58

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H320-H335	Packing Group:	N/A
GHS Pictogram:

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