2-Methoxy-3-methylpyrazine

Introduction

CAS No. :	2847-30-5	MDL No. :	MFCD00006127
Formula :	C6H8N2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VKJIAEQRKBQLLA-UHFFFAOYSA-N
M.W :	124.14	Pubchem ID :	17898
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	33.49
TPSA :	35.01 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.7
Log Po/w (XLOGP3) :	1.24
Log Po/w (WLOGP) :	0.79
Log Po/w (MLOGP) :	-0.34
Log Po/w (SILICOS-IT) :	1.32
Consensus Log Po/w :	0.94

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.82
Solubility :	1.89 mg/ml ; 0.0152 mol/l
Class :	Very soluble
Log S (Ali) :	-1.57
Solubility :	3.32 mg/ml ; 0.0267 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.12
Solubility :	0.935 mg/ml ; 0.00753 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.16

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P264-P280-P370+P378-P337+P313-P303+P361+P353	UN#:	1993
Hazard Statements:	H315-H319-H225	Packing Group:	Ⅲ
GHS Pictogram:

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