4,4-Difluorobenzhydrylpiperazine

Introduction

CAS No. :	27469-60-9	MDL No. :	MFCD00038660
Formula :	C17H18F2N2	Boiling Point :	-
Linear Structure Formula :	HN(CH2CH2)2NCH(C6H4F)2	InChI Key :	TTXIFFYPVGWLSE-UHFFFAOYSA-N
M.W :	288.34	Pubchem ID :	152932
Synonyms :		Chemical Name :	4,4-Difluorobenzhydrylpiperazine

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.29
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	86.45
TPSA :	15.27 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 :	No
Log Kp (skin permeation) :	-5.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.16
Log Po/w (XLOGP3) :	3.0
Log Po/w (WLOGP) :	2.71
Log Po/w (MLOGP) :	3.54
Log Po/w (SILICOS-IT) :	4.02
Consensus Log Po/w :	3.29

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.74
Solubility :	0.0522 mg/ml ; 0.000181 mol/l
Class :	Soluble
Log S (Ali) :	-2.98
Solubility :	0.298 mg/ml ; 0.00104 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.01
Solubility :	0.00028 mg/ml ; 0.000000973 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.43

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P310-P302+P352-P304+P340-P305+P351+P338-P312-P330-P362+P364-P403+P233-P405-P501	UN#:	2811
Hazard Statements:	H301-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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