N,N-Dimethyl-2-sulfamoylnicotinamide

Introduction

CAS No. :	112006-75-4	MDL No. :	MFCD03265507
Formula :	C8H11N3O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WYFKZPLSYVJLRB-UHFFFAOYSA-N
M.W :	229.26	Pubchem ID :	14346876
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	53.13
TPSA :	101.74 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) :	-8.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.67
Log Po/w (XLOGP3) :	-0.79
Log Po/w (WLOGP) :	0.51
Log Po/w (MLOGP) :	-1.33
Log Po/w (SILICOS-IT) :	-1.04
Consensus Log Po/w :	-0.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.86
Solubility :	31.5 mg/ml ; 0.138 mol/l
Class :	Very soluble
Log S (Ali) :	-0.87
Solubility :	31.1 mg/ml ; 0.136 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.66
Solubility :	5.03 mg/ml ; 0.0219 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.17

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P273-P280-P302+P352	UN#:	N/A
Hazard Statements:	H317-H412	Packing Group:	N/A
GHS Pictogram:

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