7-Bromo-1-methyl-2-phenyl-1H-imidazo[4,5-c]pyridine

Introduction

CAS No. :	1044772-00-0	MDL No. :	MFCD11046884
Formula :	C13H10BrN3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MCOCOMLLRLALSW-UHFFFAOYSA-N
M.W :	288.14	Pubchem ID :	24903741
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.08
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	71.93
TPSA :	30.71 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.44
Log Po/w (XLOGP3) :	2.72
Log Po/w (WLOGP) :	3.4
Log Po/w (MLOGP) :	2.59
Log Po/w (SILICOS-IT) :	3.11
Consensus Log Po/w :	2.85

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.93
Solubility :	0.0341 mg/ml ; 0.000118 mol/l
Class :	Soluble
Log S (Ali) :	-3.02
Solubility :	0.276 mg/ml ; 0.000958 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.46
Solubility :	0.00099 mg/ml ; 0.00000344 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.15

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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