N-(3-Methyl-5-sulfamoyl-1,3,4-thiadiazol-2(3H)-ylidene)acetamide

Introduction

CAS No. :	554-57-4	MDL No. :	MFCD00083416
Formula :	C5H8N4O3S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FLOSMHQXBMRNHR-UHFFFAOYSA-N
M.W :	236.27	Pubchem ID :	4100
Synonyms :	L584601;CL 8490;N Methylacetazolamide;Naptazane;Neptazaneat;Methenamide;Neptazane	Chemical Name :	N-(3-Methyl-5-sulfamoyl-1,3,4-thiadiazol-2(3H)-ylidene)acetamide

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.4
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	48.79
TPSA :	144.03 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) :	-7.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.05
Log Po/w (XLOGP3) :	0.13
Log Po/w (WLOGP) :	-0.34
Log Po/w (MLOGP) :	-2.28
Log Po/w (SILICOS-IT) :	0.02
Consensus Log Po/w :	-0.48

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.52
Solubility :	7.15 mg/ml ; 0.0303 mol/l
Class :	Very soluble
Log S (Ali) :	-2.71
Solubility :	0.46 mg/ml ; 0.00195 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.45
Solubility :	84.8 mg/ml ; 0.359 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.11

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H312-H332	Packing Group:	N/A
GHS Pictogram:

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