(4-Fluorophenyl)(piperidin-4-yl)methanone

Introduction

CAS No. :	56346-57-7	MDL No. :	MFCD03411595
Formula :	C12H14FNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ABERUOJGWHYBJL-UHFFFAOYSA-N
M.W :	207.24	Pubchem ID :	2724440
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.42
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	60.43
TPSA :	29.1 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.16
Log Po/w (XLOGP3) :	1.73
Log Po/w (WLOGP) :	2.05
Log Po/w (MLOGP) :	2.06
Log Po/w (SILICOS-IT) :	2.98
Consensus Log Po/w :	2.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.38
Solubility :	0.866 mg/ml ; 0.00418 mol/l
Class :	Soluble
Log S (Ali) :	-1.96
Solubility :	2.29 mg/ml ; 0.011 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.84
Solubility :	0.03 mg/ml ; 0.000145 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.43

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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