3-Fluoro-4-(piperazin-1-yl)benzonitrile

Introduction

CAS No. :	182181-38-0	MDL No. :	MFCD03043990
Formula :	C11H12FN3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VMOBEAUQUPPPON-UHFFFAOYSA-N
M.W :	205.23	Pubchem ID :	596113
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	62.47
TPSA :	39.06 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) :	1.96
Log Po/w (XLOGP3) :	1.21
Log Po/w (WLOGP) :	0.77
Log Po/w (MLOGP) :	1.17
Log Po/w (SILICOS-IT) :	2.0
Consensus Log Po/w :	1.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.1
Solubility :	1.61 mg/ml ; 0.00786 mol/l
Class :	Soluble
Log S (Ali) :	-1.63
Solubility :	4.84 mg/ml ; 0.0236 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.27
Solubility :	0.111 mg/ml ; 0.000542 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.95

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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