1-(6-Amino-3,5-difluoropyridin-2-yl)-8-chloro-6-fluoro-7-(3-hydroxyazetidin-1-yl)-4-oxo-1,4-dihydroq

Introduction

CAS No. :	189279-58-1	MDL No. :	MFCD09955301
Formula :	C18H12ClF3N4O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DYDCPNMLZGFQTM-UHFFFAOYSA-N
M.W :	440.76	Pubchem ID :	487101
Synonyms :	ABT492;RX-3341;RX-3341J;WQ-3034	Chemical Name :	1-(6-Amino-3,5-difluoropyridin-2-yl)-8-chloro-6-fluoro-7-(3-hydroxyazetidin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.17
Num. rotatable bonds :	3
Num. H-bond acceptors :	8.0
Num. H-bond donors :	3.0
Molar Refractivity :	104.58
TPSA :	121.68 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.6
Log Po/w (XLOGP3) :	2.67
Log Po/w (WLOGP) :	2.81
Log Po/w (MLOGP) :	2.31
Log Po/w (SILICOS-IT) :	2.3
Consensus Log Po/w :	2.34

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.45
Solubility :	0.0156 mg/ml ; 0.0000354 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.88
Solubility :	0.00585 mg/ml ; 0.0000133 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.64
Solubility :	0.0101 mg/ml ; 0.0000228 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.52

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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