6-Fluoro-1-(4-fluorophenyl)-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid hydrochl

Introduction

CAS No. :	91296-87-6	MDL No. :	MFCD03427297
Formula :	C20H18ClF2N3O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KNWODGJQLCISLC-UHFFFAOYSA-N
M.W :	421.83	Pubchem ID :	56207
Synonyms :	A-56620 hydrochloride;Sarafloxacin (hydrochloride);A-56620;A-56620 HCl;Sarafloxacin hydrochloride	Chemical Name :	6-Fluoro-1-(4-fluorophenyl)-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid hydrochloride

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.2
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	114.74
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) :	-8.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.22
Log Po/w (WLOGP) :	3.26
Log Po/w (MLOGP) :	2.61
Log Po/w (SILICOS-IT) :	2.9
Consensus Log Po/w :	2.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.43
Solubility :	0.155 mg/ml ; 0.000368 mol/l
Class :	Soluble
Log S (Ali) :	-2.38
Solubility :	1.75 mg/ml ; 0.00414 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.66
Solubility :	0.000916 mg/ml ; 0.00000217 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.78

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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