Ethyl 7-bromoimidazo[1,2-a]pyridine-3-carboxylate

Introduction

CAS No. :	1134327-98-2	MDL No. :	MFCD11045695
Formula :	C10H9BrN2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FLODHTXCNVORSW-UHFFFAOYSA-N
M.W :	269.10	Pubchem ID :	67260906
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.2
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	58.98
TPSA :	43.6 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.66
Log Po/w (XLOGP3) :	3.01
Log Po/w (WLOGP) :	2.27
Log Po/w (MLOGP) :	1.64
Log Po/w (SILICOS-IT) :	1.76
Consensus Log Po/w :	2.27

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.65
Solubility :	0.0601 mg/ml ; 0.000224 mol/l
Class :	Soluble
Log S (Ali) :	-3.59
Solubility :	0.0691 mg/ml ; 0.000257 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.42
Solubility :	0.102 mg/ml ; 0.00038 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.08

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

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