7-Bromo-2,1,3-benzothiadiazole-4-carbonitrile

Introduction

CAS No. :	1331742-86-9	MDL No. :	MFCD28966927
Formula :	C7H2BrN3S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ORLZWSSVSNUQAZ-UHFFFAOYSA-N
M.W :	240.08	Pubchem ID :	101043345
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 :	49.83
TPSA :	77.81 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.8
Log Po/w (XLOGP3) :	2.2
Log Po/w (WLOGP) :	2.33
Log Po/w (MLOGP) :	0.78
Log Po/w (SILICOS-IT) :	3.27
Consensus Log Po/w :	2.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.27
Solubility :	0.129 mg/ml ; 0.000538 mol/l
Class :	Soluble
Log S (Ali) :	-3.47
Solubility :	0.0817 mg/ml ; 0.00034 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.54
Solubility :	0.0689 mg/ml ; 0.000287 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.03

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312+P330-P302+P352+P312+P362+P364-P304+P340+P312-P305+P351+P338+P337+P313-P501	UN#:
Hazard Statements:	H302+H312+H332-H315-H319	Packing Group:
GHS Pictogram:

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