2,3,5-Trimethylpyrazine

Introduction

CAS No. :	14667-55-1	MDL No. :	MFCD00006145
Formula :	C7H10N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IAEGWXHKWJGQAZ-UHFFFAOYSA-N
M.W :	122.17	Pubchem ID :	26808
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.43
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	36.93
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) :	-6.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.73
Log Po/w (XLOGP3) :	0.95
Log Po/w (WLOGP) :	1.4
Log Po/w (MLOGP) :	0.22
Log Po/w (SILICOS-IT) :	2.22
Consensus Log Po/w :	1.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.69
Solubility :	2.5 mg/ml ; 0.0205 mol/l
Class :	Very soluble
Log S (Ali) :	-1.08
Solubility :	10.2 mg/ml ; 0.0835 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.77
Solubility :	0.209 mg/ml ; 0.00171 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.73

Signal Word:	Danger	Class:	3
Precautionary Statements:	P261-P305+P351+P338	UN#:	1993
Hazard Statements:	H225-H302-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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