4-Amino-3-nitrobenzenesulfonamide

Introduction

CAS No. :	2360-19-2	MDL No. :	MFCD00116612
Formula :	C6H7N3O4S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DZJCUJCWFQPICK-UHFFFAOYSA-N
M.W :	217.20	Pubchem ID :	2774388
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	50.66
TPSA :	140.38 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) :	-7.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.43
Log Po/w (XLOGP3) :	-0.1
Log Po/w (WLOGP) :	0.91
Log Po/w (MLOGP) :	-1.27
Log Po/w (SILICOS-IT) :	-2.77
Consensus Log Po/w :	-0.56

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.31
Solubility :	10.7 mg/ml ; 0.0491 mol/l
Class :	Very soluble
Log S (Ali) :	-2.4
Solubility :	0.874 mg/ml ; 0.00402 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.99
Solubility :	22.1 mg/ml ; 0.102 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.44

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

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