1-Ethyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid nicotinic acid salt

Introduction

CAS No. :	118803-81-9	MDL No. :	MFCD00873666
Formula :	C22H23FN4O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WRIFLTAYLRDENF-UHFFFAOYSA-N
M.W :	442.44	Pubchem ID :	83908
Synonyms :	MK-0366 (nicotinate)	Chemical Name :	1-Ethyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid nicotinic acid salt

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.27
Num. rotatable bonds :	4
Num. H-bond acceptors :	8.0
Num. H-bond donors :	3.0
Molar Refractivity :	123.75
TPSA :	124.76 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) :	-9.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.84
Log Po/w (XLOGP3) :	-0.65
Log Po/w (WLOGP) :	1.71
Log Po/w (MLOGP) :	-0.55
Log Po/w (SILICOS-IT) :	1.82
Consensus Log Po/w :	1.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.28
Solubility :	2.32 mg/ml ; 0.00525 mol/l
Class :	Soluble
Log S (Ali) :	-1.5
Solubility :	14.1 mg/ml ; 0.0319 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.7
Solubility :	0.0875 mg/ml ; 0.000198 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.98

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

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