2-(Dimethylamino)-6-fluorobenzonitrile

Introduction

CAS No. :	96994-73-9	MDL No. :	MFCD00052221
Formula :	C9H9FN2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WWNKVUULRIWDJZ-UHFFFAOYSA-N
M.W :	164.18	Pubchem ID :	2737104
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	45.32
TPSA :	27.03 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.91
Log Po/w (XLOGP3) :	1.86
Log Po/w (WLOGP) :	2.18
Log Po/w (MLOGP) :	1.86
Log Po/w (SILICOS-IT) :	1.79
Consensus Log Po/w :	1.92

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.33
Solubility :	0.761 mg/ml ; 0.00464 mol/l
Class :	Soluble
Log S (Ali) :	-2.05
Solubility :	1.47 mg/ml ; 0.00893 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.86
Solubility :	0.225 mg/ml ; 0.00137 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.56

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P270-P271-P302+P352-P305+P351+P338-P330-P362-P403+P233-P501	UN#:	N/A
Hazard Statements:	H302+H312+H332-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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