N,N-Dimethyl-1H-imidazole-1-sulfonamide

Introduction

CAS No. :	78162-58-0	MDL No. :	MFCD00955713
Formula :	C5H9N3O2S	Boiling Point :	-
Linear Structure Formula :	C3H3N2[S(O)2N(CH3)2]	InChI Key :	YRRWNBMOJMMXQY-UHFFFAOYSA-N
M.W :	175.21	Pubchem ID :	395751
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.4
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	40.16
TPSA :	63.58 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) :	-7.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.39
Log Po/w (XLOGP3) :	-0.41
Log Po/w (WLOGP) :	0.62
Log Po/w (MLOGP) :	-0.5
Log Po/w (SILICOS-IT) :	-1.64
Consensus Log Po/w :	-0.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.87
Solubility :	23.5 mg/ml ; 0.134 mol/l
Class :	Very soluble
Log S (Ali) :	-0.46
Solubility :	60.6 mg/ml ; 0.346 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.44
Solubility :	63.2 mg/ml ; 0.361 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.62

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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