2-(1H-Imidazol-2-yl)pyrazine

Introduction

CAS No. :	119165-68-3	MDL No. :	MFCD08668973
Formula :	C7H6N4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KBXRNBDAFWDLKI-UHFFFAOYSA-N
M.W :	146.15	Pubchem ID :	20380174
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	39.61
TPSA :	54.46 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) :	-7.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.15
Log Po/w (XLOGP3) :	-0.38
Log Po/w (WLOGP) :	0.87
Log Po/w (MLOGP) :	-1.06
Log Po/w (SILICOS-IT) :	1.64
Consensus Log Po/w :	0.44

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.18
Solubility :	9.64 mg/ml ; 0.066 mol/l
Class :	Very soluble
Log S (Ali) :	-0.3
Solubility :	73.2 mg/ml ; 0.501 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.98
Solubility :	0.151 mg/ml ; 0.00104 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.2

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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