1-Ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid hydroch

Introduction

CAS No. :	98079-52-8	MDL No. :	MFCD00214312
Formula :	C17H20ClF2N3O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KXEBLAPZMOQCKO-UHFFFAOYSA-N
M.W :	387.81	Pubchem ID :	68624
Synonyms :	SC47111A hydrochloride;Lomefloxacin (hydrochloride);SC-47111;Lomefloxacin hydrochloride	Chemical Name :	1-Ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid hydrochloride

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.41
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	103.17
TPSA :	74.57 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.0
Log Po/w (WLOGP) :	-1.01
Log Po/w (MLOGP) :	1.63
Log Po/w (SILICOS-IT) :	2.34
Consensus Log Po/w :	0.59

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.33
Solubility :	1.81 mg/ml ; 0.00467 mol/l
Class :	Soluble
Log S (Ali) :	-1.12
Solubility :	29.6 mg/ml ; 0.0764 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-4.12
Solubility :	0.0294 mg/ml ; 0.0000757 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.19

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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