2,3,5,6-Tetramethylpyrazine

Introduction

CAS No. :	1124-11-4	MDL No. :	MFCD00006146
Formula :	C8H12N2	Boiling Point :	-
Linear Structure Formula :	N2C4(CH3)4	InChI Key :	FINHMKGKINIASC-UHFFFAOYSA-N
M.W :	136.19	Pubchem ID :	14296
Synonyms :	Ligustrazine;Chuanxiongzine;TMP;NSC 46451;NSC 36080;Chuanxingzine;2,3,5,6-Tetramethylpyrazine	Chemical Name :	2,3,5,6-Tetramethylpyrazine

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	41.9
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) :	-6.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.99
Log Po/w (XLOGP3) :	1.28
Log Po/w (WLOGP) :	1.71
Log Po/w (MLOGP) :	0.55
Log Po/w (SILICOS-IT) :	2.66
Consensus Log Po/w :	1.64

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.93
Solubility :	1.58 mg/ml ; 0.0116 mol/l
Class :	Very soluble
Log S (Ali) :	-1.42
Solubility :	5.17 mg/ml ; 0.0379 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.17
Solubility :	0.0921 mg/ml ; 0.000676 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.83

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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