Ethyl 6-bromoimidazo[1,2-a]pyrimidine-3-carboxylate

Introduction

CAS No. :	1251013-42-9	MDL No. :	MFCD14581542
Formula :	C9H8BrN3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WDILKVDGYVAARP-UHFFFAOYSA-N
M.W :	270.08	Pubchem ID :	71305759
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.22
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	56.77
TPSA :	56.49 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.15
Log Po/w (XLOGP3) :	2.36
Log Po/w (WLOGP) :	1.67
Log Po/w (MLOGP) :	1.2
Log Po/w (SILICOS-IT) :	1.26
Consensus Log Po/w :	1.73

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.25
Solubility :	0.153 mg/ml ; 0.000566 mol/l
Class :	Soluble
Log S (Ali) :	-3.19
Solubility :	0.176 mg/ml ; 0.000651 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.05
Solubility :	0.242 mg/ml ; 0.000897 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.16

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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