3-Bromo-N-(3-chloropropyl)benzenesulfonamide

Introduction

CAS No. :	929000-46-4	MDL No. :	MFCD09258645
Formula :	C9H11BrClNO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	INZZPTJKKBQFPE-UHFFFAOYSA-N
M.W :	312.61	Pubchem ID :	26966741
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	64.45
TPSA :	54.55 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.99
Log Po/w (XLOGP3) :	2.53
Log Po/w (WLOGP) :	3.44
Log Po/w (MLOGP) :	2.29
Log Po/w (SILICOS-IT) :	2.25
Consensus Log Po/w :	2.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.34
Solubility :	0.144 mg/ml ; 0.000459 mol/l
Class :	Soluble
Log S (Ali) :	-3.32
Solubility :	0.149 mg/ml ; 0.000476 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.04
Solubility :	0.00285 mg/ml ; 0.00000912 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.55

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P201-P202-P261-P264-P270-P271-P280-P302+P352-P304+P340-P308+P313-P310-P330-P361-P403+P233-P405-P501	UN#:	2811
Hazard Statements:	H301-H311-H331-H341	Packing Group:	Ⅲ
GHS Pictogram:

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