2-(4-Bromo-1H-imidazol-1-yl)pyridine

Introduction

CAS No. :	556775-77-0	MDL No. :	MFCD09038036
Formula :	C8H6BrN3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WZHQVFWUCYJDJS-UHFFFAOYSA-N
M.W :	224.06	Pubchem ID :	11470121
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 :	0.0
Molar Refractivity :	49.06
TPSA :	30.71 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) :	-6.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.96
Log Po/w (XLOGP3) :	1.96
Log Po/w (WLOGP) :	2.03
Log Po/w (MLOGP) :	0.87
Log Po/w (SILICOS-IT) :	1.71
Consensus Log Po/w :	1.7

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.08
Solubility :	0.188 mg/ml ; 0.000839 mol/l
Class :	Soluble
Log S (Ali) :	-2.23
Solubility :	1.32 mg/ml ; 0.00589 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.41
Solubility :	0.0864 mg/ml ; 0.000385 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.23

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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