2-(4-Bromophenyl)-1H-imidazo[4,5-c]pyridine

Introduction

CAS No. :	113270-73-8	MDL No. :	MFCD06657714
Formula :	C12H8BrN3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DZMIYOZJDXXAIV-UHFFFAOYSA-N
M.W :	274.12	Pubchem ID :	13227302
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) :	-6.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.88
Log Po/w (XLOGP3) :	2.37
Log Po/w (WLOGP) :	3.39
Log Po/w (MLOGP) :	2.33
Log Po/w (SILICOS-IT) :	3.69
Consensus Log Po/w :	2.73

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.66
Solubility :	0.0599 mg/ml ; 0.000219 mol/l
Class :	Soluble
Log S (Ali) :	-2.88
Solubility :	0.358 mg/ml ; 0.00131 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 :	1.92

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H315	Packing Group:	N/A
GHS Pictogram:

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