(2-(4-(Bis(4-fluorophenyl)methyl)piperazin-1-yl)phenyl)methanol

Introduction

CAS No. :	914349-61-4	MDL No. :	MFCD06797786
Formula :	C24H24F2N2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JSFGZPUFCTXDJY-UHFFFAOYSA-N
M.W :	394.46	Pubchem ID :	45036863
Synonyms :

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.25
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	117.72
TPSA :	26.71 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.81
Log Po/w (XLOGP3) :	4.36
Log Po/w (WLOGP) :	3.97
Log Po/w (MLOGP) :	4.23
Log Po/w (SILICOS-IT) :	4.89
Consensus Log Po/w :	4.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.16
Solubility :	0.00272 mg/ml ; 0.00000689 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.64
Solubility :	0.00911 mg/ml ; 0.0000231 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.58
Solubility :	0.0000105 mg/ml ; 0.0000000265 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.0

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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