4-Bromo-2-(2,6-dichlorophenyl)-1H-imidazo[4,5-c]pyridine

Introduction

CAS No. :	1334411-79-8	MDL No. :	MFCD22690815
Formula :	C12H6BrCl2N3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MTTMYYSIMBNURF-UHFFFAOYSA-N
M.W :	343.01	Pubchem ID :	71464215
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
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 :	77.04
TPSA :	41.57 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.17
Log Po/w (XLOGP3) :	4.36
Log Po/w (WLOGP) :	4.69
Log Po/w (MLOGP) :	3.38
Log Po/w (SILICOS-IT) :	4.92
Consensus Log Po/w :	3.9

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.26
Solubility :	0.00187 mg/ml ; 0.00000544 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.95
Solubility :	0.00386 mg/ml ; 0.0000113 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.11
Solubility :	0.0000269 mg/ml ; 0.0000000785 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.33

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

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