2-Ethoxypyrazine

Introduction

CAS No. :	38028-67-0	MDL No. :	MFCD00014609
Formula :	C6H8N2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ATIUKJHILQVQLE-UHFFFAOYSA-N
M.W :	124.14	Pubchem ID :	2758778
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	33.33
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) :	-6.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.83
Log Po/w (XLOGP3) :	0.63
Log Po/w (WLOGP) :	0.88
Log Po/w (MLOGP) :	0.47
Log Po/w (SILICOS-IT) :	1.19
Consensus Log Po/w :	1.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.37
Solubility :	5.32 mg/ml ; 0.0429 mol/l
Class :	Very soluble
Log S (Ali) :	-0.94
Solubility :	14.2 mg/ml ; 0.115 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.14
Solubility :	0.899 mg/ml ; 0.00724 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.96

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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