2-Methyl-3-(methylthio)pyrazine

Introduction

CAS No. :	2882-20-4	MDL No. :	MFCD00014610
Formula :	C6H8N2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PPPFFGVGWFKTHX-UHFFFAOYSA-N
M.W :	140.21	Pubchem ID :	76152
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	38.72
TPSA :	51.08 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) :	-5.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.76
Log Po/w (XLOGP3) :	1.81
Log Po/w (WLOGP) :	1.51
Log Po/w (MLOGP) :	0.13
Log Po/w (SILICOS-IT) :	1.88
Consensus Log Po/w :	1.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.28
Solubility :	0.741 mg/ml ; 0.00529 mol/l
Class :	Soluble
Log S (Ali) :	-2.5
Solubility :	0.441 mg/ml ; 0.00315 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.51
Solubility :	0.433 mg/ml ; 0.00309 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.04

Signal Word:	Danger	Class:	9
Precautionary Statements:	P280-P302+P352-P305+P351+P338+P310	UN#:	3334
Hazard Statements:	H315-H318-H335	Packing Group:	Ⅲ
GHS Pictogram:

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