4-(4-(Bis(4-fluorophenyl)methyl)piperazin-1-yl)aniline

Introduction

CAS No. :	914349-65-8	MDL No. :	MFCD06797796
Formula :	C23H23F2N3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WZRFRMWIFXULOV-UHFFFAOYSA-N
M.W :	379.45	Pubchem ID :	45036867
Synonyms :

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.22
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	116.0
TPSA :	32.5 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.36
Log Po/w (XLOGP3) :	4.57
Log Po/w (WLOGP) :	4.22
Log Po/w (MLOGP) :	4.29
Log Po/w (SILICOS-IT) :	4.26
Consensus Log Po/w :	4.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.28
Solubility :	0.00198 mg/ml ; 0.00000521 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.98
Solubility :	0.00401 mg/ml ; 0.0000106 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.4
Solubility :	0.0000151 mg/ml ; 0.0000000398 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	2.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.9

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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