1-Cyclopropyl-8-ethoxy-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic a

Introduction

CAS No. :	182868-72-0	MDL No. :	MFCD26743466
Formula :	C20H24FN3O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OWEQWFYVHJAGCR-UHFFFAOYSA-N
M.W :	389.42	Pubchem ID :	483592
Synonyms :

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.5
Num. rotatable bonds :	5
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	111.35
TPSA :	83.8 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.94
Log Po/w (XLOGP3) :	-0.37
Log Po/w (WLOGP) :	1.97
Log Po/w (MLOGP) :	1.44
Log Po/w (SILICOS-IT) :	2.43
Consensus Log Po/w :	1.68

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.96
Solubility :	4.31 mg/ml ; 0.0111 mol/l
Class :	Very soluble
Log S (Ali) :	-0.93
Solubility :	46.1 mg/ml ; 0.118 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-4.15
Solubility :	0.0274 mg/ml ; 0.0000705 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.67

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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