2-(sec-Butyl)-3-methoxypyrazine

Introduction

CAS No. :	24168-70-5	MDL No. :	MFCD00006136
Formula :	C9H14N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	166.22	Pubchem ID :	-
Synonyms :	SBMP;2-Sec-butyl-3(5,6)-methoxypyrazine	Chemical Name :	2-(sec-Butyl)-3-methoxypyrazine

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.56
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	47.91
TPSA :	35.01 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.39
Log Po/w (XLOGP3) :	1.61
Log Po/w (WLOGP) :	2.0
Log Po/w (MLOGP) :	0.66
Log Po/w (SILICOS-IT) :	2.1
Consensus Log Po/w :	1.75

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.06
Solubility :	1.46 mg/ml ; 0.00877 mol/l
Class :	Soluble
Log S (Ali) :	-1.96
Solubility :	1.83 mg/ml ; 0.011 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.0
Solubility :	0.166 mg/ml ; 0.001 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.02

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H227-H302	Packing Group:	N/A
GHS Pictogram:

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