603311-76-8 Ethyl 2-(6-bromoimidazo[1,2-a]pyridin-3-yl)acetate

Introduction

CAS No. :	603311-76-8	MDL No. :	MFCD09839780
Formula :	C11H11BrN2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NXSULFYVLBGQDA-UHFFFAOYSA-N
M.W :	283.12	Pubchem ID :	46839968
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.27
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	63.56
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) :	-6.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.24
Log Po/w (XLOGP3) :	2.64
Log Po/w (WLOGP) :	2.2
Log Po/w (MLOGP) :	1.65
Log Po/w (SILICOS-IT) :	2.12
Consensus Log Po/w :	2.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.41
Solubility :	0.11 mg/ml ; 0.000388 mol/l
Class :	Soluble
Log S (Ali) :	-3.21
Solubility :	0.176 mg/ml ; 0.000622 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.82
Solubility :	0.0429 mg/ml ; 0.000151 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.31

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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