Methyl imidazo[1,2-a]pyrazine-8-carboxylate

Introduction

CAS No. :	850349-42-7	MDL No. :	MFCD07779193
Formula :	C8H7N3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MMKXAIFWQDIXBH-UHFFFAOYSA-N
M.W :	177.16	Pubchem ID :	17749961
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	44.27
TPSA :	56.49 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) :	-6.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.77
Log Po/w (XLOGP3) :	0.88
Log Po/w (WLOGP) :	0.52
Log Po/w (MLOGP) :	-0.51
Log Po/w (SILICOS-IT) :	0.25
Consensus Log Po/w :	0.58

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.87
Solubility :	2.37 mg/ml ; 0.0134 mol/l
Class :	Very soluble
Log S (Ali) :	-1.65
Solubility :	3.96 mg/ml ; 0.0224 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.79
Solubility :	2.89 mg/ml ; 0.0163 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.91

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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