1-Cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid 2-hydroxyprop

Introduction

CAS No. :	97867-33-9	MDL No. :	MFCD01759747
Formula :	C20H24FN3O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	421.42	Pubchem ID :	-
Synonyms :	Bay-09867 lactate	Chemical Name :	1-Cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid 2-hydroxypropanoic acid salt

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.45
Num. rotatable bonds :	4
Num. H-bond acceptors :	8.0
Num. H-bond donors :	4.0
Molar Refractivity :	114.71
TPSA :	132.1 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) :	-9.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.48
Log Po/w (XLOGP3) :	-1.54
Log Po/w (WLOGP) :	0.63
Log Po/w (MLOGP) :	0.34
Log Po/w (SILICOS-IT) :	1.9
Consensus Log Po/w :	0.76

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.47
Solubility :	14.4 mg/ml ; 0.0343 mol/l
Class :	Very soluble
Log S (Ali) :	-0.73
Solubility :	79.0 mg/ml ; 0.187 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.5
Solubility :	0.132 mg/ml ; 0.000313 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.42

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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