3-(4-(3-Chlorophenyl)piperazin-1-yl)-1,1-diphenylpropan-2-ol

Introduction

CAS No. :	734517-40-9	MDL No. :	N/A
Formula :	C25H27ClN2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QJHCTHPYUOXOGM-UHFFFAOYSA-N
M.W :	406.95	Pubchem ID :	3654103
Synonyms :		Chemical Name :	3-(4-(3-Chlorophenyl)piperazin-1-yl)-1,1-diphenylpropan-2-ol

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.28
Num. rotatable bonds :	6
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	127.46
TPSA :	26.71 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.77
Log Po/w (XLOGP3) :	5.28
Log Po/w (WLOGP) :	3.89
Log Po/w (MLOGP) :	4.17
Log Po/w (SILICOS-IT) :	4.78
Consensus Log Po/w :	4.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.75
Solubility :	0.000719 mg/ml ; 0.00000177 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.59
Solubility :	0.00104 mg/ml ; 0.00000256 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.67
Solubility :	0.00000868 mg/ml ; 0.0000000213 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.44

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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