2-((4-(N-Acetylsulfamoyl)phenyl)carbamoyl)benzoic acid

Introduction

CAS No. :	131-69-1	MDL No. :	MFCD00020275
Formula :	C16H14N2O6S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SNWQKAWITMVCQW-UHFFFAOYSA-N
M.W :	362.36	Pubchem ID :	8574
Synonyms :		Chemical Name :	2-((4-(N-Acetylsulfamoyl)phenyl)carbamoyl)benzoic acid

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.06
Num. rotatable bonds :	7
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	88.52
TPSA :	138.02 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) :	-7.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.81
Log Po/w (XLOGP3) :	1.03
Log Po/w (WLOGP) :	2.35
Log Po/w (MLOGP) :	0.68
Log Po/w (SILICOS-IT) :	0.53
Consensus Log Po/w :	1.08

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.63
Solubility :	0.852 mg/ml ; 0.00235 mol/l
Class :	Soluble
Log S (Ali) :	-3.52
Solubility :	0.11 mg/ml ; 0.000303 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.55
Solubility :	0.0101 mg/ml ; 0.0000279 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.33

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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