3-Bromobenzenesulphonamide

Introduction

CAS No. :	89599-01-9	MDL No. :	MFCD00084903
Formula :	C6H6BrNO2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MUBJNMWVQGHHLG-UHFFFAOYSA-N
M.W :	236.09	Pubchem ID :	2734765
Synonyms :

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 :	1.0
Molar Refractivity :	45.14
TPSA :	68.54 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.93
Log Po/w (XLOGP3) :	1.35
Log Po/w (WLOGP) :	2.18
Log Po/w (MLOGP) :	1.07
Log Po/w (SILICOS-IT) :	0.66
Consensus Log Po/w :	1.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.49
Solubility :	0.761 mg/ml ; 0.00322 mol/l
Class :	Soluble
Log S (Ali) :	-2.39
Solubility :	0.959 mg/ml ; 0.00406 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.82
Solubility :	0.355 mg/ml ; 0.0015 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.98

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

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