4-Bromo-2,5-dimethyl-2H-1,2,3-triazole

Introduction

CAS No. :	942060-54-0	MDL No. :	MFCD14706834
Formula :	C4H6BrN3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FFQGJCDYFLYVPU-UHFFFAOYSA-N
M.W :	176.01	Pubchem ID :	57574549
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.5
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	33.95
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) :	-6.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.74
Log Po/w (XLOGP3) :	1.67
Log Po/w (WLOGP) :	0.89
Log Po/w (MLOGP) :	0.74
Log Po/w (SILICOS-IT) :	1.09
Consensus Log Po/w :	1.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.45
Solubility :	0.63 mg/ml ; 0.00358 mol/l
Class :	Soluble
Log S (Ali) :	-1.93
Solubility :	2.07 mg/ml ; 0.0118 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.66
Solubility :	3.84 mg/ml ; 0.0218 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.06

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

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