2-((((Z)-1-(2-Aminothiazol-4-yl)-2-(((2S,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl)amino)-2-oxoethylid

Introduction

CAS No. :	78110-38-0	MDL No. :	MFCD00072145
Formula :	C13H17N5O8S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	435.43	Pubchem ID :	-
Synonyms :	SQ 26776;Urobactam	Chemical Name :	2-((((Z)-1-(2-Aminothiazol-4-yl)-2-(((2S,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl)amino)-2-oxoethylidene)amino)oxy)-2-methylpropanoic acid

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.46
Num. rotatable bonds :	8
Num. H-bond acceptors :	10.0
Num. H-bond donors :	4.0
Molar Refractivity :	99.76
TPSA :	238.2 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-8.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.68
Log Po/w (XLOGP3) :	0.27
Log Po/w (WLOGP) :	-0.46
Log Po/w (MLOGP) :	-1.71
Log Po/w (SILICOS-IT) :	-1.7
Consensus Log Po/w :	-0.58

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.11

Water Solubility

Log S (ESOL) :	-2.31
Solubility :	2.11 mg/ml ; 0.00485 mol/l
Class :	Soluble
Log S (Ali) :	-4.83
Solubility :	0.00639 mg/ml ; 0.0000147 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-0.19
Solubility :	282.0 mg/ml ; 0.649 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.38

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P280-P342+P311	UN#:	2811
Hazard Statements:	H317-H334-H351	Packing Group:	Ⅲ
GHS Pictogram:

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