Imidazo[1,2-a]pyrazine-6-carboxylic acid

Introduction

CAS No. :	788819-82-9	MDL No. :	MFCD19441125
Formula :	C7H5N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WKXHAUMBJWTEHH-UHFFFAOYSA-N
M.W :	163.13	Pubchem ID :	22565590
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	39.95
TPSA :	67.49 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.87
Log Po/w (XLOGP3) :	0.55
Log Po/w (WLOGP) :	0.43
Log Po/w (MLOGP) :	-0.85
Log Po/w (SILICOS-IT) :	-0.19
Consensus Log Po/w :	0.16

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.69
Solubility :	3.35 mg/ml ; 0.0206 mol/l
Class :	Very soluble
Log S (Ali) :	-1.54
Solubility :	4.71 mg/ml ; 0.0289 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.08
Solubility :	13.7 mg/ml ; 0.0838 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.69

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H317-H319-H335	Packing Group:	N/A
GHS Pictogram:

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