4-Amino-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide

Introduction

CAS No. :	144-82-1	MDL No. :	MFCD00053363
Formula :	C9H10N4O2S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VACCAVUAMIDAGB-UHFFFAOYSA-N
M.W :	270.33	Pubchem ID :	5328
Synonyms :	N1-(5-Methyl-1,3,4-thiadiazol-2-yl)sulfanilamide	Chemical Name :	4-Amino-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.11
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	66.39
TPSA :	134.59 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) :	-7.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.85
Log Po/w (XLOGP3) :	0.54
Log Po/w (WLOGP) :	2.13
Log Po/w (MLOGP) :	-0.45
Log Po/w (SILICOS-IT) :	0.92
Consensus Log Po/w :	0.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.14
Solubility :	1.97 mg/ml ; 0.00729 mol/l
Class :	Soluble
Log S (Ali) :	-2.94
Solubility :	0.312 mg/ml ; 0.00115 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.44
Solubility :	0.097 mg/ml ; 0.000359 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.05

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280	UN#:	N/A
Hazard Statements:	H317	Packing Group:	N/A
GHS Pictogram:

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