2-Fluoropyrazine

Introduction

CAS No. :	4949-13-7	MDL No. :	MFCD03094084
Formula :	C4H3FN2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IJUHIGIZXFLJOY-UHFFFAOYSA-N
M.W :	98.08	Pubchem ID :	642835
Synonyms :		Chemical Name :	2-Fluoropyrazine

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	21.99
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) :	-6.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.06
Log Po/w (XLOGP3) :	0.29
Log Po/w (WLOGP) :	1.04
Log Po/w (MLOGP) :	-0.45
Log Po/w (SILICOS-IT) :	1.52
Consensus Log Po/w :	0.69

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.27
Solubility :	5.33 mg/ml ; 0.0543 mol/l
Class :	Very soluble
Log S (Ali) :	-0.39
Solubility :	39.6 mg/ml ; 0.404 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.85
Solubility :	1.39 mg/ml ; 0.0142 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.91

Signal Word:	Danger	Class:	3,8
Precautionary Statements:	P210-P261-P280-P305+P351+P338	UN#:	2924
Hazard Statements:	H225-H302-H315-H318-H335	Packing Group:	Ⅱ
GHS Pictogram:

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