4,5,6,7-Tetrabromo-1H-benzo[d][1,2,3]triazole

Introduction

CAS No. :	17374-26-4	MDL No. :	MFCD06411399
Formula :	C6HBr4N3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OMZYUVOATZSGJY-UHFFFAOYSA-N
M.W :	434.71	Pubchem ID :	1694
Synonyms :		Chemical Name :	4,5,6,7-Tetrabromo-1H-benzo[d][1,2,3]triazole

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	64.69
TPSA :	41.57 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.82
Log Po/w (XLOGP3) :	3.86
Log Po/w (WLOGP) :	4.01
Log Po/w (MLOGP) :	3.92
Log Po/w (SILICOS-IT) :	4.28
Consensus Log Po/w :	3.58

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.48
Solubility :	0.00144 mg/ml ; 0.00000332 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.43
Solubility :	0.0162 mg/ml ; 0.0000372 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.84
Solubility :	0.000633 mg/ml ; 0.00000146 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.17

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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