4-Aminobenzenesulfonamide

Introduction

CAS No. :	63-74-1	MDL No. :	MFCD00007939
Formula :	C6H8N2O2S	Boiling Point :	-
Linear Structure Formula :	NH2(C6H4)SO2NH2	InChI Key :	FDDDEECHVMSUSB-UHFFFAOYSA-N
M.W :	172.20	Pubchem ID :	5333
Synonyms :	Sulphanilamide;4-Aminobenzenesulfonamide;Gombardol;Gerison;F1162;Ro 1-3354;NSC 7618;p-Aminobenzenesulfonamide	Chemical Name :	4-Aminobenzenesulfonamide

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	41.84
TPSA :	94.56 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) :	-7.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.61
Log Po/w (XLOGP3) :	-0.62
Log Po/w (WLOGP) :	1.01
Log Po/w (MLOGP) :	-0.3
Log Po/w (SILICOS-IT) :	-0.73
Consensus Log Po/w :	-0.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.85
Solubility :	24.1 mg/ml ; 0.14 mol/l
Class :	Very soluble
Log S (Ali) :	-0.89
Solubility :	22.0 mg/ml ; 0.128 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.6
Solubility :	4.33 mg/ml ; 0.0251 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.6

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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