2-Ethyl-6-methylpyrazine

Introduction

CAS No. :	13925-03-6	MDL No. :	MFCD00055035
Formula :	C7H10N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RAFHQTNQEZECFL-UHFFFAOYSA-N
M.W :	122.17	Pubchem ID :	26332
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.43
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	36.77
TPSA :	25.78 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) :	-6.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.75
Log Po/w (XLOGP3) :	1.02
Log Po/w (WLOGP) :	1.35
Log Po/w (MLOGP) :	0.22
Log Po/w (SILICOS-IT) :	2.09
Consensus Log Po/w :	1.29

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.67
Solubility :	2.63 mg/ml ; 0.0215 mol/l
Class :	Very soluble
Log S (Ali) :	-1.15
Solubility :	8.63 mg/ml ; 0.0706 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.79
Solubility :	0.2 mg/ml ; 0.00164 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.94

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P233-P240-P241-P242-P243-P261-P264-P270-P271-P280-P301+P312+P330-P303+P361+P353-P304+P340+P312-P305+P351+P338+P310-P332+P313-P362-P370+P378-P403+P233-P403+P235-P405-P501	UN#:	1993
Hazard Statements:	H226-H302-H315-H318-H335	Packing Group:	Ⅲ
GHS Pictogram:

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