6-Bromo-2-phenylimidazo[1,2-a]pyridine

Introduction

CAS No. :	4044-98-8	MDL No. :	MFCD00219253
Formula :	C13H9BrN2	Boiling Point :	No data available
Linear Structure Formula :	C5H3BrNC2H2NC6H4	InChI Key :	JECUQJPFGTUNCJ-UHFFFAOYSA-N
M.W :	273.13	Pubchem ID :	623430
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	68.33
TPSA :	17.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.76
Log Po/w (XLOGP3) :	4.11
Log Po/w (WLOGP) :	3.76
Log Po/w (MLOGP) :	2.93
Log Po/w (SILICOS-IT) :	3.15
Consensus Log Po/w :	3.34

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.75
Solubility :	0.00485 mg/ml ; 0.0000178 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.18
Solubility :	0.0181 mg/ml ; 0.0000662 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.45
Solubility :	0.00096 mg/ml ; 0.00000352 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.15

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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