4-Bromo-2-methyl-2H-1,2,3-triazole

Introduction

CAS No. :	16681-67-7	MDL No. :	MFCD23378485
Formula :	C3H4BrN3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OEFNDZLVSBSRMG-UHFFFAOYSA-N
M.W :	161.99	Pubchem ID :	21766411
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.33
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	28.98
TPSA :	30.71 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) :	-6.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.49
Log Po/w (XLOGP3) :	1.27
Log Po/w (WLOGP) :	0.58
Log Po/w (MLOGP) :	-0.47
Log Po/w (SILICOS-IT) :	0.85
Consensus Log Po/w :	0.75

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.17
Solubility :	1.09 mg/ml ; 0.00671 mol/l
Class :	Soluble
Log S (Ali) :	-1.51
Solubility :	4.96 mg/ml ; 0.0306 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.27
Solubility :	8.78 mg/ml ; 0.0542 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.97

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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