2-Acetyl-3,5(6)-dimethylpyrazine, mixture of isomers

Introduction

CAS No. :	72797-17-2	MDL No. :	MFCD29036871
Formula :	C16H20N4O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NDBQNZIIKYINBV-UHFFFAOYSA-N
M.W :	300.36	Pubchem ID :	76963476
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.38
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	84.32
TPSA :	85.7 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.54
Log Po/w (XLOGP3) :	1.2
Log Po/w (WLOGP) :	2.59
Log Po/w (MLOGP) :	-1.0
Log Po/w (SILICOS-IT) :	2.06
Consensus Log Po/w :	1.68

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.73
Solubility :	0.559 mg/ml ; 0.00186 mol/l
Class :	Soluble
Log S (Ali) :	-2.6
Solubility :	0.761 mg/ml ; 0.00253 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.74
Solubility :	0.542 mg/ml ; 0.0018 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.68

Signal Word:	Warning	Class:
Precautionary Statements:	P305+P351+P338	UN#:
Hazard Statements:	H227-H315-H319-H335	Packing Group:
GHS Pictogram:

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