3-(4-Bromophenyl)-1H-[1,2,4]triazole

Introduction

CAS No. :	118863-62-0	MDL No. :	MFCD16659605
Formula :	C8H6BrN3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XJSPWQRTWATLKK-UHFFFAOYSA-N
M.W :	224.06	Pubchem ID :	46948734
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	49.52
TPSA :	41.57 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.36
Log Po/w (XLOGP3) :	2.34
Log Po/w (WLOGP) :	2.23
Log Po/w (MLOGP) :	2.08
Log Po/w (SILICOS-IT) :	2.75
Consensus Log Po/w :	2.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.32
Solubility :	0.108 mg/ml ; 0.000483 mol/l
Class :	Soluble
Log S (Ali) :	-2.85
Solubility :	0.315 mg/ml ; 0.0014 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.24
Solubility :	0.0129 mg/ml ; 0.0000577 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.7

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

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