2,3-Diethyl-5-methylpyrazine

Introduction

CAS No. :	18138-04-0	MDL No. :	MFCD00009635
Formula :	C9H14N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PSINWXIDJYEXLO-UHFFFAOYSA-N
M.W :	150.22	Pubchem ID :	28905
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.56
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	46.54
TPSA :	25.78 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) :	-5.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.22
Log Po/w (XLOGP3) :	1.95
Log Po/w (WLOGP) :	1.91
Log Po/w (MLOGP) :	0.87
Log Po/w (SILICOS-IT) :	2.86
Consensus Log Po/w :	1.96

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.27
Solubility :	0.804 mg/ml ; 0.00535 mol/l
Class :	Soluble
Log S (Ali) :	-2.12
Solubility :	1.15 mg/ml ; 0.00765 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.6
Solubility :	0.0373 mg/ml ; 0.000248 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.23

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P370+P378-P403+P235	UN#:	1993
Hazard Statements:	H225-H315-H319	Packing Group:	Ⅲ
GHS Pictogram:

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