2-Methylthiopyrazine

Introduction

CAS No. :	21948-70-9	MDL No. :	MFCD00041024
Formula :	C5H6N2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KBPBOWBQRUXMFV-UHFFFAOYSA-N
M.W :	126.18	Pubchem ID :	519907
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	33.75
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) :	-6.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.26
Log Po/w (XLOGP3) :	1.17
Log Po/w (WLOGP) :	1.2
Log Po/w (MLOGP) :	-0.25
Log Po/w (SILICOS-IT) :	1.5
Consensus Log Po/w :	0.98

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.85
Solubility :	1.79 mg/ml ; 0.0142 mol/l
Class :	Very soluble
Log S (Ali) :	-1.84
Solubility :	1.83 mg/ml ; 0.0145 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.11
Solubility :	0.984 mg/ml ; 0.0078 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.98

Signal Word:	Danger	Class:	9
Precautionary Statements:	P264-P270-P273-P280-P301+P312+P330-P305+P351+P338-P337+P313-P501	UN#:	3077
Hazard Statements:	H302-H318-H410	Packing Group:	Ⅲ
GHS Pictogram:

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