1-Ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid mesylate di

Introduction

CAS No. :	149676-40-4	MDL No. :	MFCD01685696
Formula :	C18H28FN3O8S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LEULAXMUNMRLPW-UHFFFAOYSA-N
M.W :	465.49	Pubchem ID :	6917670
Synonyms :	Pefloxacinium mesylate dihydrate;Pefloxacin (mesylate hydrate);Peflacin;Pefloxacin (mesylate dihydrate);UNII-CX28QC6FU0;Peflacine	Chemical Name :	1-Ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid mesylate dihydrate

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.44
Num. rotatable bonds :	3
Num. H-bond acceptors :	10.0
Num. H-bond donors :	4.0
Molar Refractivity :	121.01
TPSA :	146.99 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-10.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.81
Log Po/w (XLOGP3) :	-1.57
Log Po/w (WLOGP) :	1.73
Log Po/w (MLOGP) :	-0.91
Log Po/w (SILICOS-IT) :	1.76
Consensus Log Po/w :	0.76

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.78
Solubility :	7.77 mg/ml ; 0.0167 mol/l
Class :	Very soluble
Log S (Ali) :	-1.01
Solubility :	45.6 mg/ml ; 0.098 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.37
Solubility :	0.199 mg/ml ; 0.000429 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.2

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

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