4,5-Dibromo-2H-1,2,3-triazole

Introduction

CAS No. :	22300-52-3	MDL No. :	MFCD19440717
Formula :	C2HBr2N3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GUQUYKTWVBJKFL-UHFFFAOYSA-N
M.W :	226.86	Pubchem ID :	312397
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	31.78
TPSA :	41.57 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.83
Log Po/w (XLOGP3) :	1.65
Log Po/w (WLOGP) :	1.33
Log Po/w (MLOGP) :	0.81
Log Po/w (SILICOS-IT) :	2.65
Consensus Log Po/w :	1.46

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.81
Solubility :	0.348 mg/ml ; 0.00153 mol/l
Class :	Soluble
Log S (Ali) :	-2.14
Solubility :	1.66 mg/ml ; 0.00731 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.58
Solubility :	0.604 mg/ml ; 0.00266 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.98

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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