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

Introduction

CAS No. :	85721-33-1	MDL No. :	MFCD00185755
Formula :	C17H18FN3O3	Boiling Point :	-
Linear Structure Formula :	HN(CH2)4NC9H3N(C3H5)(F)(O)COOH	InChI Key :	MYSWGUAQZAJSOK-UHFFFAOYSA-N
M.W :	331.34	Pubchem ID :	2764
Synonyms :	Bay-09867	Chemical Name :	1-Cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.41
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	95.25
TPSA :	74.57 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) :	-9.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.24
Log Po/w (XLOGP3) :	-1.08
Log Po/w (WLOGP) :	1.18
Log Po/w (MLOGP) :	1.28
Log Po/w (SILICOS-IT) :	1.9
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) :	-1.32
Solubility :	15.7 mg/ml ; 0.0474 mol/l
Class :	Very soluble
Log S (Ali) :	0.0
Solubility :	334.0 mg/ml ; 1.01 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-3.5
Solubility :	0.104 mg/ml ; 0.000313 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.51

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P501-P260-P270-P264-P308+P311-P405	UN#:	N/A
Hazard Statements:	H371	Packing Group:	N/A
GHS Pictogram:

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