2-Fluoroisonicotinonitrile

Introduction

CAS No. :	3939-14-8	MDL No. :	MFCD09027299
Formula :	C6H3FN2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DYQMGPSBUBTNJZ-UHFFFAOYSA-N
M.W :	122.10	Pubchem ID :	12002587
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
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 :	28.91
TPSA :	36.68 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) :	-6.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.23
Log Po/w (XLOGP3) :	1.0
Log Po/w (WLOGP) :	1.51
Log Po/w (MLOGP) :	0.22
Log Po/w (SILICOS-IT) :	1.76
Consensus Log Po/w :	1.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.72
Solubility :	2.32 mg/ml ; 0.019 mol/l
Class :	Very soluble
Log S (Ali) :	-1.36
Solubility :	5.34 mg/ml ; 0.0437 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.34
Solubility :	0.554 mg/ml ; 0.00454 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.76

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P264-P280-P305+P351+P338-P233	UN#:
Hazard Statements:	H302-H315-H317-H319-H332-H335	Packing Group:
GHS Pictogram:

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