4,7-Dibromo-2,1,3-benzothiadiazole

Introduction

CAS No. :	15155-41-6	MDL No. :	MFCD00658844
Formula :	C6H2Br2N2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FEOWHLLJXAECMU-UHFFFAOYSA-N
M.W :	293.97	Pubchem ID :	626361
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	52.82
TPSA :	54.02 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.27
Log Po/w (XLOGP3) :	3.17
Log Po/w (WLOGP) :	3.22
Log Po/w (MLOGP) :	2.17
Log Po/w (SILICOS-IT) :	4.04
Consensus Log Po/w :	2.97

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.27
Solubility :	0.016 mg/ml ; 0.0000543 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.98
Solubility :	0.0311 mg/ml ; 0.000106 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.29
Solubility :	0.015 mg/ml ; 0.0000509 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.97

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P264-P270-P301+P310+P330-P405-P501	UN#:	2811
Hazard Statements:	H301	Packing Group:	Ⅲ
GHS Pictogram:

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