(Ethoxycarbonyl)(3-morpholino-1,2,3-oxadiazol-3-ium-5-yl)amide

Introduction

CAS No. :	25717-80-0	MDL No. :	MFCD00869301
Formula :	C9H14N4O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XLFWDASMENKTKL-UHFFFAOYSA-N
M.W :	242.23	Pubchem ID :	5353788
Synonyms :	SIN-10;Morsydomine;N-(Ethoxycarbonyl)-3-(4-morpholinyl)sydnone imine;Corvaton	Chemical Name :	(Ethoxycarbonyl)(3-morpholino-1,2,3-oxadiazol-3-ium-5-yl)amide

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.67
Num. rotatable bonds :	5
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	60.47
TPSA :	68.68 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) :	-7.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.3
Log Po/w (XLOGP3) :	1.0
Log Po/w (WLOGP) :	-0.29
Log Po/w (MLOGP) :	-0.76
Log Po/w (SILICOS-IT) :	-1.06
Consensus Log Po/w :	0.04

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.86
Solubility :	3.35 mg/ml ; 0.0138 mol/l
Class :	Very soluble
Log S (Ali) :	-2.03
Solubility :	2.25 mg/ml ; 0.00931 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.77
Solubility :	41.1 mg/ml ; 0.17 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.29

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P301+P312+P330-P501	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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