(S)-9-Fluoro-3-methyl-10-(4-methylpiperazin-1-yl)-7-oxo-3,7-dihydro-2H-[1,4]oxazino[2,3,4-ij]quinoli

Introduction

CAS No. :	100986-85-4	MDL No. :
Formula :	C18H20FN3O4	Boiling Point :	-
Linear Structure Formula :	HOOCNC9H2(CH(CH3)CH2O)OFN(CH2CH2)2NCH3	InChI Key :	GSDSWSVVBLHKDQ-JTQLQIEISA-N
M.W :	361.37	Pubchem ID :	149096
Synonyms :	(-)-Ofloxacin;MP-376;Levofloxacin, Levaquin, Tavanic, Iquix, Quixin;Fluoroquinolone	Chemical Name :	(S)-9-Fluoro-3-methyl-10-(4-methylpiperazin-1-yl)-7-oxo-3,7-dihydro-2H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.44
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	101.83
TPSA :	75.01 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.25
Log Po/w (XLOGP3) :	-0.39
Log Po/w (WLOGP) :	1.2
Log Po/w (MLOGP) :	0.98
Log Po/w (SILICOS-IT) :	1.47
Consensus Log Po/w :	1.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.99
Solubility :	3.72 mg/ml ; 0.0103 mol/l
Class :	Very soluble
Log S (Ali) :	-0.72
Solubility :	68.6 mg/ml ; 0.19 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.01
Solubility :	0.356 mg/ml ; 0.000986 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.63

Signal Word:	Danger	Class:	N/A
Precautionary Statements:	P261-P264-P270-P280-P301+P312-P302+P352	UN#:	N/A
Hazard Statements:	H302-H317-H334	Packing Group:	N/A
GHS Pictogram:

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