2-Ethyl-3,5-dimethylpyrazine

Introduction

CAS No. :	13925-07-0	MDL No. :	MFCD00047392
Formula :	C8H12N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JZBCTZLGKSYRSF-UHFFFAOYSA-N
M.W :	136.19	Pubchem ID :	26334
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	41.74
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) :	-6.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.95
Log Po/w (XLOGP3) :	1.52
Log Po/w (WLOGP) :	1.66
Log Po/w (MLOGP) :	0.55
Log Po/w (SILICOS-IT) :	2.53
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) :	-2.02
Solubility :	1.3 mg/ml ; 0.00955 mol/l
Class :	Soluble
Log S (Ali) :	-1.67
Solubility :	2.91 mg/ml ; 0.0214 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.19
Solubility :	0.0883 mg/ml ; 0.000649 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.11

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H227-H302	Packing Group:	N/A
GHS Pictogram:

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