3-(N,N-Dimethylsulfamoyl)benzoic acid

Introduction

CAS No. :	7326-73-0	MDL No. :	MFCD02708231
Formula :	C9H11NO4S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZYUAOEFMKIYOPZ-UHFFFAOYSA-N
M.W :	229.25	Pubchem ID :	4985762
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	54.2
TPSA :	83.06 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) :	-7.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.18
Log Po/w (XLOGP3) :	0.39
Log Po/w (WLOGP) :	1.72
Log Po/w (MLOGP) :	0.6
Log Po/w (SILICOS-IT) :	-0.32
Consensus Log Po/w :	0.71

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.61
Solubility :	5.69 mg/ml ; 0.0248 mol/l
Class :	Very soluble
Log S (Ali) :	-1.7
Solubility :	4.57 mg/ml ; 0.0199 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.81
Solubility :	3.51 mg/ml ; 0.0153 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.94

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

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