2-Aminobenzenesulfonamide

Introduction

CAS No. :	3306-62-5	MDL No. :	MFCD00007932
Formula :	C6H8N2O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YAZSBRQTAHVVGE-UHFFFAOYSA-N
M.W :	172.21	Pubchem ID :	72894
Synonyms :	Orthanilamide;O-Sulfanilamide;Benzenesulfonamide;O-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) :	-7.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.09
Log Po/w (XLOGP3) :	0.22
Log Po/w (WLOGP) :	1.0
Log Po/w (MLOGP) :	-0.3
Log Po/w (SILICOS-IT) :	-0.73
Consensus Log Po/w :	0.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.38
Solubility :	7.11 mg/ml ; 0.0413 mol/l
Class :	Very soluble
Log S (Ali) :	-1.77
Solubility :	2.96 mg/ml ; 0.0172 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 :	1.7

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

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