6-Bromo-2-phenyl-1H-imidazo[4,5-b]pyridine

Introduction

CAS No. :	65147-89-9	MDL No. :	MFCD03081184
Formula :	C12H8BrN3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UQEYLXNLWAHTFF-UHFFFAOYSA-N
M.W :	274.12	Pubchem ID :	4789370
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	67.02
TPSA :	41.57 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.78
Log Po/w (XLOGP3) :	3.1
Log Po/w (WLOGP) :	3.39
Log Po/w (MLOGP) :	2.74
Log Po/w (SILICOS-IT) :	3.69
Consensus Log Po/w :	2.94

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.12
Solubility :	0.0208 mg/ml ; 0.0000758 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.64
Solubility :	0.0626 mg/ml ; 0.000229 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.91
Solubility :	0.00034 mg/ml ; 0.00000124 mol/l
Class :	Moderately soluble

Medicinal Chemistry

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

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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