3-Methoxy-2,5-dimethylpyrazine

Introduction

CAS No. :	19846-22-1	MDL No. :	MFCD28162737
Formula :	C7H10N2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QYRGVELVPYDICQ-UHFFFAOYSA-N
M.W :	138.17	Pubchem ID :	586728
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.43
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	38.46
TPSA :	35.01 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) :	-6.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.98
Log Po/w (XLOGP3) :	0.84
Log Po/w (WLOGP) :	1.1
Log Po/w (MLOGP) :	0.01
Log Po/w (SILICOS-IT) :	1.74
Consensus Log Po/w :	1.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.6
Solubility :	3.44 mg/ml ; 0.0249 mol/l
Class :	Very soluble
Log S (Ali) :	-1.16
Solubility :	9.6 mg/ml ; 0.0695 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.52
Solubility :	0.412 mg/ml ; 0.00299 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.34

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

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