(2R,3R,4R,5S)-6-(Methylamino)hexane-1,2,3,4,5-pentaol 1-(6-amino-3,5-difluoropyridin-2-yl)-8-chloro-

Introduction

CAS No. :	352458-37-8	MDL No. :	MFCD26142921
Formula :	C25H29ClF3N5O9	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AHJGUEMIZPMAMR-WZTVWXICSA-N
M.W :	635.97	Pubchem ID :	11578213
Synonyms :	RX-3341 meglumine;ABT492 meglumine;Delafloxacin (meglumine);Baxdela;WQ-3034;RX-3341;ABT-492;WQ-3034 meglumine	Chemical Name :	(2R,3R,4R,5S)-6-(Methylamino)hexane-1,2,3,4,5-pentaol 1-(6-amino-3,5-difluoropyridin-2-yl)-8-chloro-6-fluoro-7-(3-hydroxyazetidin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylate

Physicochemical Properties

Num. heavy atoms :	43
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.4
Num. rotatable bonds :	9
Num. H-bond acceptors :	14.0
Num. H-bond donors :	9.0
Molar Refractivity :	148.96
TPSA :	234.86 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-12.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.38
Log Po/w (XLOGP3) :	-2.97
Log Po/w (WLOGP) :	-0.55
Log Po/w (MLOGP) :	-0.78
Log Po/w (SILICOS-IT) :	2.3
Consensus Log Po/w :	0.08

Druglikeness

Lipinski :	3.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	5.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-1.59
Solubility :	16.2 mg/ml ; 0.0255 mol/l
Class :	Very soluble
Log S (Ali) :	-1.4
Solubility :	25.2 mg/ml ; 0.0397 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-4.64
Solubility :	0.0145 mg/ml ; 0.0000228 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	5.42

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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