1347736-74-6 4,7-Dibromo-5-fluoro-2,1,3-benzothiadiazole

Introduction

CAS No. :	1347736-74-6	MDL No. :	MFCD26939241
Formula :	C6HBr2FN2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KVZDYOVYIHJETJ-UHFFFAOYSA-N
M.W :	311.96	Pubchem ID :	67515326
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	52.77
TPSA :	54.02 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.24
Log Po/w (XLOGP3) :	3.27
Log Po/w (WLOGP) :	3.78
Log Po/w (MLOGP) :	2.59
Log Po/w (SILICOS-IT) :	4.45
Consensus Log Po/w :	3.27

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.39
Solubility :	0.0127 mg/ml ; 0.0000408 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.08
Solubility :	0.026 mg/ml ; 0.0000834 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.56
Solubility :	0.00851 mg/ml ; 0.0000273 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.16

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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