2-(4-Fluoropyridin-2-yl)acetonitrile

Introduction

CAS No. :	1000504-35-7	MDL No. :	MFCD09924401
Formula :	C7H5FN2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LQGRHTVMEHLBMT-UHFFFAOYSA-N
M.W :	136.13	Pubchem ID :	55267185
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	33.72
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) :	-6.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.35
Log Po/w (XLOGP3) :	0.64
Log Po/w (WLOGP) :	1.71
Log Po/w (MLOGP) :	0.56
Log Po/w (SILICOS-IT) :	2.05
Consensus Log Po/w :	1.26

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.47
Solubility :	4.66 mg/ml ; 0.0343 mol/l
Class :	Very soluble
Log S (Ali) :	-0.99
Solubility :	14.1 mg/ml ; 0.103 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.76
Solubility :	0.234 mg/ml ; 0.00172 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.63

Signal Word:	Warning	Class:
Precautionary Statements:	P280	UN#:
Hazard Statements:	H302-H312-H332	Packing Group:
GHS Pictogram:

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