37656-48-7 4-(4-Fluorophenyl)piperidine

Introduction

CAS No. :	37656-48-7	MDL No. :	MFCD03426392
Formula :	C11H14FN	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	AFYALJSDFPSAAZ-UHFFFAOYSA-N
M.W :	179.23	Pubchem ID :	2759136
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.45
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	55.2
TPSA :	12.03 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) :	-5.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.48
Log Po/w (XLOGP3) :	2.49
Log Po/w (WLOGP) :	2.33
Log Po/w (MLOGP) :	2.8
Log Po/w (SILICOS-IT) :	3.15
Consensus Log Po/w :	2.65

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.8
Solubility :	0.287 mg/ml ; 0.0016 mol/l
Class :	Soluble
Log S (Ali) :	-2.39
Solubility :	0.734 mg/ml ; 0.0041 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.88
Solubility :	0.0234 mg/ml ; 0.000131 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.22

Signal Word:	Warning	Class:
Precautionary Statements:	P305+P351+P338	UN#:
Hazard Statements:	H227-H315-H319-H335	Packing Group:
GHS Pictogram:

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