4-(Bis(4-fluorophenyl)methylene)piperidine

Introduction

CAS No. :	58113-36-3	MDL No. :	MFCD13192725
Formula :	C18H17F2N	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KNNQGZBGAQFPCY-UHFFFAOYSA-N
M.W :	285.33	Pubchem ID :	2724436
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.22
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	84.77
TPSA :	12.03 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.24
Log Po/w (XLOGP3) :	4.14
Log Po/w (WLOGP) :	4.61
Log Po/w (MLOGP) :	4.62
Log Po/w (SILICOS-IT) :	5.25
Consensus Log Po/w :	4.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.51
Solubility :	0.00886 mg/ml ; 0.000031 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.1
Solubility :	0.0227 mg/ml ; 0.0000794 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.94
Solubility :	0.0000329 mg/ml ; 0.000000115 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.56

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

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